Spirotetramat_CONF12_water

Title:	Spirotetramat_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346833
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H27NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Spirotetramat_CONF12_water
O	6.003998	0.004469	-0.126396
O	0.018948	1.345431	-0.667262
O	-0.034768	-3.317600	0.168275
O	-1.348455	1.547023	1.048980
O	-1.523766	2.919060	-0.726113
N	1.616615	-1.721691	0.089797
C	1.755657	-0.309281	-0.204481
C	2.411146	0.459778	0.949629
C	2.540449	-0.077389	-1.503724
C	3.887327	0.107350	1.097586
C	4.015585	-0.422899	-1.342786
C	4.639672	0.366764	-0.203507
C	0.313022	0.060146	-0.354161
C	-0.512651	-0.977389	-0.207911
C	0.341748	-2.158433	0.044032
C	-1.976157	-0.995296	-0.316075
C	6.798553	0.890309	0.629045
C	-2.780630	-1.350587	0.776471
C	-2.560255	-0.575829	-1.508337
C	-1.033126	2.002534	-0.130780
C	-3.942184	-0.503280	-1.663810
C	-4.159142	-1.279324	0.613907
C	-2.199879	-1.755874	2.098417
C	-4.733515	-0.866191	-0.580842
C	-4.540237	-0.043268	-2.959472
C	-2.542026	2.061151	1.684359
C	-2.289755	3.369858	2.389152
H	1.873821	0.257295	1.877775
H	2.316182	1.530832	0.751951
H	2.447188	0.974491	-1.785444
H	2.094663	-0.665678	-2.308016
H	4.303629	0.702270	1.913357
H	4.005467	-0.943646	1.381946
H	4.139376	-1.495285	-1.157346
H	4.534490	-0.203154	-2.278278
H	4.559222	1.440357	-0.440140
H	2.405780	-2.349352	0.132197
H	6.698356	1.924874	0.281039
H	6.566653	0.868885	1.698515
H	7.838873	0.589066	0.505688
H	-1.919535	-0.304399	-2.340495
H	-4.800847	-1.537790	1.447913
H	-1.302757	-1.186946	2.346329
H	-2.922019	-1.603216	2.899865
H	-1.924516	-2.811760	2.111695
H	-5.812793	-0.818273	-0.664091
H	-4.186279	0.953142	-3.228237
H	-4.271165	-0.708408	-3.781498
H	-5.627482	-0.006320	-2.905398
H	-2.815714	1.284767	2.395198
H	-3.339541	2.138397	0.944952
H	-2.040449	4.175178	1.700017
H	-1.491766	3.277254	3.125396
H	-3.198071	3.656927	2.919230

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	C17	1.409511
O1	C12	1.413715
O2	C13	1.355164
O2	C20	1.351465
O3	C15	1.225099
O4	C26	1.446598
O4	C20	1.303363
O5	C20	1.197985
N6	C7	1.449425
N6	H37	1.009226
N6	C15	1.348378
C7	C9	1.535482
C7	C13	1.496688
C7	C8	1.533978
C8	C10	1.524863
C8	H29	1.093276
C8	H28	1.091409
C9	C11	1.523583
C9	H31	1.091648
C9	H30	1.092939
C10	H32	1.092117
C10	C12	1.525176
C10	H33	1.095176
C11	H35	1.092106
C11	H34	1.095319
C11	C12	1.520200
C12	H36	1.102302
C13	C14	1.334018
C14	C15	1.479303
C14	C16	1.467607
C16	C19	1.392340
C16	C18	1.402521
C17	H39	1.094533
C17	H38	1.096117
C17	H40	1.090060
C18	C22	1.389892
C18	C23	1.499690
C19	H41	1.084750
C19	C21	1.392538
C21	C24	1.389507
C21	C25	1.499339
C22	H42	1.083585
C22	C24	1.388527
C23	H43	1.090856
C23	H45	1.091282
C23	H44	1.089546
C24	H46	1.083544
C25	H49	1.089216
C25	H47	1.091033
C25	H48	1.091118
C26	C27	1.507676
C26	H50	1.087644
C26	H51	1.090284
C27	H52	1.088853
C27	H53	1.089687
C27	H54	1.090151

Solvation input


CPCM Dielectric	-0.05239641Eh
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	-1247.55086432	Eh
Nuclear Repulsion	2669.12260408	Eh
Electronic Energy	-3916.67346840	Eh
One Electron Energy	-7005.77399587	Eh
Two Electron Energy	3089.10052747	Eh
Potential Energy	-2489.63850776	Eh
Kinetic Energy	1242.08764345	Eh
Virial Ratio	2.00439842
Dispersion correction	-0.031651200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55904	-6.94103	0.61801
y	8.52841	-6.41779	2.11062
z	7.36664	-5.93576	1.43088
μ [Debye]			6.66905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55086432	Eh
Final Single Point Energy	-1247.58251552
CPCM Dielectric	-0.05239641	Eh
Nuclear Repulsion	2669.12260408	Eh
Dispersion correction	-0.031651200	Eh

Report data

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