Methoxyfenozide_CONF27_water

Title:	Methoxyfenozide_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344482
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Methoxyfenozide_CONF27_water
O	-3.636342	-1.155187	0.300864
O	-0.547298	0.732614	1.848416
O	4.656018	0.598611	0.632555
N	-2.350306	0.636148	-0.218041
N	-1.057586	1.064122	-0.327632
C	-3.426649	1.666124	-0.058768
C	-4.574474	1.367679	-1.023492
C	-2.852643	3.032826	-0.426660
C	-3.919435	1.718960	1.386926
C	-2.552296	-0.697073	-0.026815
C	-1.390290	-1.618649	-0.225061
C	-0.216346	1.086612	0.729031
C	-1.154664	-2.563851	0.762559
C	-0.601743	-1.601832	-1.374597
C	1.151288	1.569484	0.379908
C	-0.115524	-3.484130	0.631316
C	0.434838	-2.511090	-1.529422
C	2.275371	0.794250	0.696448
C	0.667063	-3.440430	-0.514537
C	1.273234	2.797935	-0.262326
C	3.523475	1.311695	0.342332
C	0.157099	-4.475835	1.722020
C	1.306632	-2.489218	-2.749095
C	2.163520	-0.537326	1.380385
C	2.526173	3.290274	-0.589101
C	3.650975	2.540913	-0.292999
C	5.147984	-0.158756	-0.467411
H	-5.108290	0.451149	-0.787006
H	-4.214492	1.302566	-2.051159
H	-5.295450	2.184541	-0.977929
H	-2.457610	3.059272	-1.443252
H	-2.073493	3.364089	0.259750
H	-3.661416	3.761566	-0.373315
H	-4.386002	0.789801	1.706248
H	-4.664869	2.509613	1.483369
H	-3.105046	1.948924	2.073852
H	-0.722862	1.302080	-1.250807
H	-1.770125	-2.579970	1.654616
H	-0.797029	-0.887289	-2.165209
H	1.482801	-4.147310	-0.624233
H	0.390125	3.382320	-0.489150
H	0.487508	-3.975603	2.634090
H	-0.738349	-5.043811	1.977100
H	0.932577	-5.183939	1.433592
H	2.348119	-2.301685	-2.481310
H	1.279088	-3.443454	-3.276993
H	0.998694	-1.712108	-3.447215
H	2.021842	-0.417108	2.455521
H	1.320720	-1.115398	1.006119
H	3.056253	-1.140944	1.238622
H	2.624119	4.251186	-1.075541
H	4.637755	2.909215	-0.545431
H	4.407433	-0.881140	-0.822909
H	6.027744	-0.698408	-0.121923
H	5.435989	0.484539	-1.303181

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.221637
O2	C12	1.219781
O3	C21	1.369442
O3	C27	1.423222
N4	N5	1.366125
N4	C10	1.361927
N4	C6	1.498243
N5	C12	1.350825
N5	H37	1.010404
C6	C9	1.528287
C6	C8	1.527318
C6	C7	1.528811
C7	H30	1.090480
C7	H29	1.090837
C7	H28	1.086698
C8	H33	1.089964
C8	H31	1.090967
C8	H32	1.089940
C9	H36	1.089945
C9	H35	1.090919
C9	H34	1.087652
C10	C11	1.496283
C11	C14	1.394103
C11	C13	1.387199
C12	C15	1.491803
C13	H38	1.083890
C13	C16	1.394256
C14	H39	1.083409
C14	C17	1.387523
C15	C18	1.401695
C15	C20	1.391556
C16	C22	1.499146
C16	C19	1.388284
C17	C23	1.499368
C17	C19	1.395562
C18	C24	1.501125
C18	C21	1.396750
C19	H40	1.084961
C20	H41	1.082976
C20	C25	1.385293
C21	C26	1.389561
C22	H42	1.091455
C22	H44	1.089022
C22	H43	1.090637
C23	H45	1.091592
C23	H47	1.089081
C23	H46	1.090872
C24	H48	1.091074
C24	H49	1.088372
C24	H50	1.086933
C25	C26	1.383618
C25	H51	1.081466
C26	H52	1.083099
C27	H55	1.093292
C27	H54	1.088377
C27	H53	1.093907

Solvation input


CPCM Dielectric	-0.05467440Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1190.50616140	Eh
Nuclear Repulsion	2632.86922741	Eh
Electronic Energy	-3823.37538881	Eh
One Electron Energy	-6853.34864386	Eh
Two Electron Energy	3029.97325505	Eh
Potential Energy	-2375.67812227	Eh
Kinetic Energy	1185.17196087	Eh
Virial Ratio	2.00450078
Dispersion correction	-0.033417541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45971	3.57291	2.11320
y	-1.41278	2.69185	1.27906
z	-5.90279	2.77439	-3.12840
μ [Debye]			10.13171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.5061614	Eh
Final Single Point Energy	-1190.53957894
CPCM Dielectric	-0.0546744	Eh
Nuclear Repulsion	2632.86922741	Eh
Dispersion correction	-0.033417541	Eh

Report data

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