Spirotetramat_CONF77_water

Title:	Spirotetramat_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346815
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_CONF77_water
O	5.769926	0.317409	-0.064294
O	-0.371724	1.009008	0.790038
O	0.013932	-3.263180	-1.209364
O	-1.278684	2.936755	0.890534
O	-0.877542	2.053883	-1.144687
N	1.536239	-1.644268	-0.624399
C	1.555934	-0.316240	-0.044676
C	2.299502	-0.297375	1.299348
C	2.179870	0.711662	-0.998590
C	3.797818	-0.515591	1.120129
C	3.678203	0.488373	-1.167035
C	4.391602	0.524003	0.174693
C	0.083880	-0.108246	0.151789
C	-0.647849	-1.153345	-0.224150
C	0.302837	-2.166055	-0.748408
C	-2.099053	-1.362896	-0.129582
C	6.605879	0.670019	1.014988
C	-2.615421	-2.266673	0.806353
C	-2.955957	-0.653927	-0.968657
C	-0.854468	2.026209	0.055174
C	-4.335488	-0.814908	-0.909073
C	-3.997884	-2.423664	0.861862
C	-1.725700	-3.036285	1.736079
C	-4.843430	-1.714984	0.023577
C	-5.246927	-0.055312	-1.825564
C	-1.842904	4.149042	0.341505
C	-0.777149	5.131823	-0.072400
H	1.878717	-1.057765	1.960350
H	2.131826	0.671802	1.776610
H	2.014242	1.712444	-0.590588
H	1.677247	0.669352	-1.965825
H	4.272815	-0.465204	2.102234
H	3.995455	-1.518087	0.725849
H	3.867738	-0.472115	-1.658216
H	4.079152	1.262805	-1.824371
H	4.242982	1.521166	0.620140
H	2.372675	-2.129325	-0.913849
H	6.483099	0.015647	1.883661
H	7.638175	0.585919	0.675386
H	6.435861	1.702277	1.341882
H	-2.535530	0.032274	-1.693085
H	-4.420777	-3.111536	1.584278
H	-0.953714	-2.404994	2.178857
H	-2.301993	-3.476735	2.548772
H	-1.216006	-3.852666	1.221123
H	-5.914529	-1.862045	0.099993
H	-4.717222	0.740170	-2.348117
H	-5.683377	-0.710757	-2.581561
H	-6.075605	0.395814	-1.278822
H	-2.444423	4.549175	1.154323
H	-2.511951	3.902228	-0.482911
H	-1.261950	6.055435	-0.389241
H	-0.178437	4.769594	-0.907222
H	-0.113755	5.373206	0.757593

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	C12	1.414063
O1	C17	1.409965
O2	C20	1.344531
O2	C13	1.364988
O3	C15	1.224594
O4	C20	1.306476
O4	C26	1.445482
O5	C20	1.200402
N6	C7	1.449181
N6	C15	1.344961
N6	H37	1.009300
C7	C13	1.499601
C7	C8	1.536115
C7	C9	1.534872
C8	C10	1.524693
C8	H28	1.091868
C8	H29	1.093251
C9	C11	1.524216
C9	H30	1.093372
C9	H31	1.090855
C10	H33	1.095224
C10	H32	1.092104
C10	C12	1.525511
C11	H35	1.092060
C11	C12	1.520014
C11	H34	1.095317
C12	H36	1.102200
C13	C14	1.330034
C14	C16	1.469302
C14	C15	1.484666
C16	C19	1.393186
C16	C18	1.399794
C17	H40	1.096049
C17	H39	1.089971
C17	H38	1.094473
C18	C23	1.499432
C18	C22	1.392455
C19	H41	1.082786
C19	C21	1.390169
C21	C24	1.392113
C21	C25	1.499221
C22	H42	1.083463
C22	C24	1.385604
C23	H43	1.091120
C23	H45	1.091534
C23	H44	1.089302
C24	H46	1.083845
C25	H49	1.090481
C25	H47	1.089239
C25	H48	1.091617
C26	H50	1.087476
C26	C27	1.507650
C26	H51	1.090047
C27	H53	1.089309
C27	H52	1.090174
C27	H54	1.089608

Solvation input


CPCM Dielectric	-0.05282331Eh
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	-1247.55295849	Eh
Nuclear Repulsion	2620.04129966	Eh
Electronic Energy	-3867.59425815	Eh
One Electron Energy	-6908.36900638	Eh
Two Electron Energy	3040.77474823	Eh
Potential Energy	-2489.62865188	Eh
Kinetic Energy	1242.07569340	Eh
Virial Ratio	2.00440977
Dispersion correction	-0.029068610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16443	-9.48628	0.67815
y	12.09722	-8.99626	3.10096
z	4.45338	-2.48009	1.97329
μ [Debye]			9.50025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55295849	Eh
Final Single Point Energy	-1247.5820271
CPCM Dielectric	-0.05282331	Eh
Nuclear Repulsion	2620.04129966	Eh
Dispersion correction	-0.029068610	Eh

Report data

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