Methoxyfenozide_CONF1_water

Title:	Methoxyfenozide_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344488
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_CONF1_water
O	-3.689171	-1.139823	0.312264
O	-0.539786	0.777939	1.844881
O	4.574515	0.384058	0.598176
N	-2.376387	0.643216	-0.177966
N	-1.077635	1.037217	-0.333087
C	-3.431053	1.693493	-0.006289
C	-4.540575	1.472568	-1.033125
C	-2.807256	3.061735	-0.269537
C	-3.987232	1.685232	1.418079
C	-2.601879	-0.688690	-0.013053
C	-1.450385	-1.615133	-0.248473
C	-0.214983	1.068865	0.705218
C	-1.120488	-2.507484	0.761732
C	-0.765330	-1.646606	-1.459989
C	1.162396	1.489908	0.314990
C	-0.077501	-3.415077	0.589207
C	0.264876	-2.555885	-1.661773
C	2.267012	0.701181	0.635923
C	0.599838	-3.424934	-0.624229
C	1.303363	2.704980	-0.358282
C	3.536329	1.179759	0.265903
C	0.324829	-4.328540	1.707340
C	1.026977	-2.574978	-2.952734
C	2.172803	-0.631893	1.318442
C	2.562612	3.150159	-0.706489
C	3.683415	2.391241	-0.399097
C	5.878142	0.760093	0.195105
H	-5.072700	0.534987	-0.891756
H	-4.142011	1.493494	-2.048314
H	-5.271570	2.277617	-0.948441
H	-2.369677	3.138726	-1.265370
H	-2.050565	3.328802	0.468134
H	-3.599772	3.807402	-0.204793
H	-3.189452	1.795607	2.152605
H	-4.544546	0.781136	1.650061
H	-4.667849	2.529036	1.539861
H	-0.753375	1.222715	-1.272059
H	-1.660604	-2.485540	1.701235
H	-1.039839	-0.970271	-2.261737
H	1.410390	-4.130928	-0.770043
H	0.432870	3.305888	-0.588687
H	-0.538467	-4.819891	2.156534
H	1.013331	-5.100242	1.366520
H	0.824028	-3.769869	2.501667
H	0.417589	-2.223565	-3.784695
H	1.901878	-1.924018	-2.895623
H	1.385841	-3.575092	-3.192946
H	1.155092	-0.999685	1.384385
H	2.751668	-1.385368	0.785266
H	2.568490	-0.586407	2.334515
H	2.682818	4.094703	-1.219517
H	4.660048	2.757865	-0.683478
H	6.191332	1.703788	0.647815
H	5.961134	0.841137	-0.891381
H	6.544117	-0.028041	0.537959

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	1.221293
O2	C12	1.220232
O3	C27	1.415384
O3	C21	1.349583
N4	N5	1.366037
N4	C10	1.360888
N4	C6	1.498291
N5	H37	1.010556
N5	C12	1.350277
C6	C9	1.529126
C6	C8	1.526600
C6	C7	1.527822
C7	H29	1.090825
C7	H30	1.090701
C7	H28	1.087290
C8	H33	1.090088
C8	H31	1.090452
C8	H32	1.089984
C9	H34	1.090029
C9	H36	1.090906
C9	H35	1.087108
C10	C11	1.496549
C11	C14	1.392143
C11	C13	1.387673
C12	C15	1.492223
C13	H38	1.083915
C13	C16	1.393310
C14	C17	1.388823
C14	H39	1.084244
C15	C20	1.396269
C15	C18	1.394727
C16	C19	1.389717
C16	C22	1.498835
C17	C23	1.499247
C17	C19	1.394254
C18	C21	1.406100
C18	C24	1.500598
C19	H40	1.084751
C20	H41	1.082559
C20	C25	1.380268
C21	C26	1.389801
C22	H44	1.091910
C22	H43	1.088906
C22	H42	1.090175
C23	H47	1.089364
C23	H45	1.089497
C23	H46	1.091999
C24	H49	1.089535
C24	H48	1.084138
C24	H50	1.091348
C25	C26	1.388037
C25	H51	1.081578
C26	H52	1.081248
C27	H55	1.087303
C27	H53	1.092518
C27	H54	1.092661

Solvation input


CPCM Dielectric	-0.05357788Eh
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	-1190.51077977	Eh
Nuclear Repulsion	2621.83695999	Eh
Electronic Energy	-3812.34773976	Eh
One Electron Energy	-6831.78607869	Eh
Two Electron Energy	3019.43833893	Eh
Potential Energy	-2375.69557993	Eh
Kinetic Energy	1185.18480017	Eh
Virial Ratio	2.00449380
Dispersion correction	-0.032771927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66521	2.25930	2.92450
y	1.44255	0.28582	1.72837
z	-4.23540	1.48618	-2.74923
μ [Debye]			11.10805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.51077977	Eh
Final Single Point Energy	-1190.54355169
CPCM Dielectric	-0.05357788	Eh
Nuclear Repulsion	2621.83695999	Eh
Dispersion correction	-0.032771927	Eh

Report data

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