Spirotetramat_CONF56_water

Title:	Spirotetramat_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346821
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_CONF56_water
O	5.941461	0.144715	-0.188100
O	-0.155219	1.084678	0.804508
O	0.034934	-3.247646	-1.078519
O	-1.241028	2.920731	0.888555
O	-0.728901	2.076904	-1.138189
N	1.630249	-1.672925	-0.569010
C	1.712557	-0.331325	-0.026628
C	2.494667	-0.301010	1.293910
C	2.341160	0.649428	-1.026242
C	3.977275	-0.581791	1.076516
C	3.824626	0.368351	-1.232792
C	4.579761	0.409772	0.085945
C	0.255109	-0.061951	0.189752
C	-0.525273	-1.078160	-0.165210
C	0.374119	-2.146749	-0.663541
C	-1.987960	-1.191640	-0.074868
C	6.821970	0.500456	0.853897
C	-2.573823	-1.950928	0.943286
C	-2.785259	-0.515631	-0.995671
C	-0.727709	2.048287	0.061331
C	-4.172854	-0.557774	-0.930400
C	-3.964470	-2.000770	0.997024
C	-1.738675	-2.671624	1.958408
C	-4.751003	-1.315832	0.084034
C	-5.018915	0.193994	-1.913865
C	-2.037792	3.987965	0.327835
C	-3.438244	3.518470	0.016945
H	2.065953	-1.023702	1.990728
H	2.377497	0.688044	1.744744
H	2.218833	1.665074	-0.640457
H	1.807916	0.598419	-1.976685
H	4.484470	-0.524657	2.041995
H	4.125042	-1.601132	0.703998
H	3.964074	-0.609774	-1.705521
H	4.233469	1.111545	-1.920725
H	4.482785	1.422762	0.509180
H	2.442870	-2.204378	-0.844213
H	6.699558	1.548477	1.150280
H	6.701239	-0.120130	1.747282
H	7.839881	0.366576	0.487958
H	-2.311409	0.054768	-1.784532
H	-4.440991	-2.580168	1.778752
H	-1.150278	-3.471301	1.505014
H	-1.035437	-1.998750	2.452424
H	-2.362802	-3.123034	2.728537
H	-5.830525	-1.370048	0.164297
H	-5.713761	0.865306	-1.407281
H	-4.409712	0.793239	-2.589552
H	-5.618657	-0.483889	-2.523607
H	-1.541742	4.402439	-0.549853
H	-2.044387	4.751319	1.102389
H	-3.927995	3.116044	0.903429
H	-3.458208	2.760693	-0.767119
H	-4.024738	4.369060	-0.330674

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	1.414066
O1	C17	1.409825
O2	C13	1.364204
O2	C20	1.344842
O3	C15	1.224429
O4	C26	1.445070
O4	C20	1.307270
O5	C20	1.199862
N6	C7	1.449429
N6	C15	1.345848
N6	H37	1.009223
C7	C13	1.497844
C7	C8	1.535069
C7	C9	1.535007
C8	C10	1.524541
C8	H28	1.091620
C8	H29	1.093256
C9	C11	1.523922
C9	H30	1.093312
C9	H31	1.091005
C10	H33	1.095290
C10	H32	1.092090
C10	C12	1.525588
C11	H35	1.092127
C11	C12	1.520201
C11	H34	1.095284
C12	H36	1.102126
C13	C14	1.329539
C14	C15	1.482944
C14	C16	1.469861
C16	C18	1.398711
C16	C19	1.393037
C17	H40	1.089944
C17	H38	1.095982
C17	H39	1.094459
C18	C23	1.499116
C18	C22	1.392577
C19	H41	1.082677
C19	C21	1.389768
C21	C24	1.392115
C21	C25	1.499392
C22	H42	1.083454
C22	C24	1.386119
C23	H44	1.091492
C23	H43	1.091449
C23	H45	1.089222
C24	H46	1.083859
C25	H48	1.089392
C25	H47	1.090916
C25	H49	1.091330
C26	C27	1.509418
C26	H51	1.087514
C26	H50	1.090042
C27	H54	1.090100
C27	H52	1.089797
C27	H53	1.090587

Solvation input


CPCM Dielectric	-0.05231263Eh
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	-1247.55268466	Eh
Nuclear Repulsion	2638.52177173	Eh
Electronic Energy	-3886.07445639	Eh
One Electron Energy	-6945.33552352	Eh
Two Electron Energy	3059.26106713	Eh
Potential Energy	-2489.63751220	Eh
Kinetic Energy	1242.08482754	Eh
Virial Ratio	2.00440216
Dispersion correction	-0.030427023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16513	-4.70510	0.46003
y	9.03749	-6.07625	2.96124
z	4.05384	-2.16085	1.89300
μ [Debye]			9.00959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55268466	Eh
Final Single Point Energy	-1247.58311169
CPCM Dielectric	-0.05231263	Eh
Nuclear Repulsion	2638.52177173	Eh
Dispersion correction	-0.030427023	Eh

Report data

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