Spirotetramat_CONF58_water

Title:	Spirotetramat_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346820
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_CONF58_water
O	5.980529	0.114172	-0.223289
O	-0.077109	1.114354	0.818148
O	0.014742	-3.214776	-1.079519
O	-1.298171	2.862507	0.960909
O	-0.851271	2.037193	-1.088123
N	1.642348	-1.669506	-0.577601
C	1.750156	-0.334882	-0.023477
C	2.546097	-0.325161	1.288200
C	2.375888	0.648624	-1.022541
C	4.024181	-0.614707	1.052546
C	3.854961	0.358253	-1.246308
C	4.622710	0.383095	0.065699
C	0.299764	-0.041543	0.202390
C	-0.501371	-1.033751	-0.171502
C	0.376195	-2.118875	-0.670443
C	-1.967272	-1.119835	-0.088393
C	6.871039	0.450608	0.816797
C	-2.570537	-1.726999	1.017904
C	-2.746397	-0.577260	-1.106054
C	-0.772595	2.022796	0.108084
C	-4.135830	-0.596851	-1.050489
C	-3.961400	-1.756206	1.063977
C	-1.746786	-2.312212	2.125548
C	-4.731327	-1.197419	0.054548
C	-4.961499	0.005496	-2.148542
C	-2.227500	3.842285	0.445435
C	-3.594603	3.237060	0.233618
H	2.118383	-1.051029	1.982186
H	2.441805	0.659966	1.750588
H	2.262836	1.662748	-0.629761
H	1.831725	0.607105	-1.967478
H	4.541436	-0.571369	2.013323
H	4.161131	-1.631332	0.668272
H	3.981698	-0.617604	-1.727474
H	4.263191	1.103460	-1.932514
H	4.534745	1.392382	0.499585
H	2.445932	-2.225100	-0.830592
H	6.756594	1.494879	1.129117
H	6.754042	-0.181820	1.702216
H	7.885505	0.316721	0.441717
H	-2.257960	-0.124106	-1.959932
H	-4.451746	-2.215927	1.913800
H	-1.102643	-1.562189	2.588473
H	-2.380357	-2.731472	2.905982
H	-1.095713	-3.111431	1.765902
H	-5.812060	-1.225444	0.132050
H	-5.333881	-0.761501	-2.830895
H	-5.831235	0.529290	-1.751977
H	-4.384252	0.714375	-2.741325
H	-1.832059	4.288223	-0.467204
H	-2.255422	4.613406	1.211512
H	-3.977151	2.791929	1.151647
H	-3.596419	2.476922	-0.548105
H	-4.285421	4.023621	-0.069703

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	1.414039
O1	C17	1.409956
O2	C13	1.362824
O2	C20	1.346536
O3	C15	1.224333
O4	C26	1.445452
O4	C20	1.307155
O5	C20	1.198878
N6	C7	1.449102
N6	C15	1.346735
N6	H37	1.009176
C7	C13	1.496897
C7	C8	1.534312
C7	C9	1.535237
C8	C10	1.524501
C8	H28	1.091531
C8	H29	1.093231
C9	C11	1.523825
C9	H30	1.093391
C9	H31	1.091212
C10	H33	1.095421
C10	H32	1.092027
C10	C12	1.525684
C11	H35	1.092183
C11	C12	1.520335
C11	H34	1.095390
C12	H36	1.102114
C13	C14	1.328943
C14	C15	1.482079
C14	C16	1.470776
C16	C18	1.398739
C16	C19	1.391782
C17	H40	1.089840
C17	H38	1.095967
C17	H39	1.094358
C18	C23	1.499305
C18	C22	1.391932
C19	H41	1.083064
C19	C21	1.390682
C21	C24	1.391548
C21	C25	1.500091
C22	H42	1.083504
C22	C24	1.387075
C23	H43	1.091675
C23	H45	1.091784
C23	H44	1.089159
C24	H46	1.083871
C25	H48	1.089984
C25	H49	1.089548
C25	H47	1.092043
C26	C27	1.510011
C26	H51	1.087328
C26	H50	1.090020
C27	H54	1.089913
C27	H52	1.089615
C27	H53	1.090369

Solvation input


CPCM Dielectric	-0.05264635Eh
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	-1247.55222713	Eh
Nuclear Repulsion	2644.68940125	Eh
Electronic Energy	-3892.24162838	Eh
One Electron Energy	-6957.70490577	Eh
Two Electron Energy	3065.46327740	Eh
Potential Energy	-2489.64038290	Eh
Kinetic Energy	1242.08815577	Eh
Virial Ratio	2.00439910
Dispersion correction	-0.030736569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95867	-4.49747	0.46120
y	8.28261	-5.40599	2.87662
z	4.25610	-2.31823	1.93786
μ [Debye]			8.89373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55222713	Eh
Final Single Point Energy	-1247.5829637
CPCM Dielectric	-0.05264635	Eh
Nuclear Repulsion	2644.68940125	Eh
Dispersion correction	-0.030736569	Eh

Report data

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