Spirotetramat_CONF28_water

Title:	Spirotetramat_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346827
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_CONF28_water
O	5.931518	0.150286	-0.386957
O	0.010812	1.076716	1.131626
O	-0.093129	-2.906833	-1.442667
O	-1.433254	1.841672	-0.348977
O	-1.357576	2.690536	1.732816
N	1.566361	-1.467847	-0.773653
C	1.716510	-0.253031	0.000495
C	2.582892	-0.478967	1.247920
C	2.302291	0.891337	-0.836565
C	4.038219	-0.744885	0.879037
C	3.760016	0.629947	-1.197612
C	4.607188	0.397941	0.043991
C	0.283561	-0.002583	0.356777
C	-0.543759	-0.942868	-0.101496
C	0.295846	-1.903120	-0.857930
C	-1.995789	-1.081975	0.042417
C	6.902455	0.232603	0.631443
C	-2.606698	-1.170298	1.299670
C	-2.771257	-1.123427	-1.117361
C	-0.995310	1.935774	0.874544
C	-4.155232	-1.223202	-1.072127
C	-3.995678	-1.282857	1.336874
C	-1.832415	-1.154186	2.585294
C	-4.757890	-1.303534	0.181002
C	-4.970651	-1.212509	-2.330157
C	-2.557139	2.664666	-0.738408
C	-2.131895	4.065989	-1.095518
H	2.177464	-1.309696	1.828650
H	2.527684	0.411308	1.879797
H	2.231688	1.816301	-0.258360
H	1.705436	1.031460	-1.739423
H	4.609636	-0.875635	1.800328
H	4.126644	-1.681700	0.318988
H	3.835587	-0.239306	-1.859546
H	4.146575	1.485290	-1.755829
H	4.585929	1.314953	0.655278
H	2.348523	-1.967849	-1.169138
H	7.882777	0.166422	0.159711
H	6.846269	1.184008	1.172821
H	6.826489	-0.577777	1.363305
H	-2.280259	-1.052220	-2.081438
H	-4.489514	-1.363565	2.298015
H	-1.698455	-0.138708	2.963470
H	-2.363911	-1.708762	3.358029
H	-0.841903	-1.596249	2.480721
H	-5.835407	-1.391528	0.254818
H	-4.437459	-1.678506	-3.158343
H	-5.916301	-1.737487	-2.198402
H	-5.208040	-0.190869	-2.634367
H	-3.306389	2.652641	0.053139
H	-2.970685	2.149835	-1.602357
H	-1.740347	4.613261	-0.239561
H	-3.002034	4.609007	-1.464525
H	-1.381724	4.063715	-1.885520

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	1.414531
O1	C17	1.409480
O2	C13	1.356344
O2	C20	1.347722
O3	C15	1.225014
O4	C26	1.446407
O4	C20	1.302940
O5	C20	1.198972
N6	C7	1.448319
N6	C15	1.345650
N6	H37	1.009053
C7	C8	1.535491
C7	C13	1.497666
C7	C9	1.534075
C8	C10	1.524718
C8	H28	1.091664
C8	H29	1.093118
C9	C11	1.524350
C9	H31	1.091340
C9	H30	1.093098
C10	H33	1.095033
C10	H32	1.091966
C10	C12	1.525477
C11	H35	1.092083
C11	C12	1.520890
C11	H34	1.095202
C12	H36	1.102286
C13	C14	1.333645
C14	C15	1.482974
C14	C16	1.465760
C16	C19	1.395763
C16	C18	1.400606
C17	H38	1.089928
C17	H39	1.096092
C17	H40	1.094581
C18	C22	1.394030
C18	C23	1.500867
C19	C21	1.388304
C19	H41	1.084248
C21	C24	1.392832
C21	C25	1.499220
C22	H42	1.083596
C22	C24	1.384715
C23	H44	1.089570
C23	H45	1.089711
C23	H43	1.091860
C24	H46	1.083621
C25	H47	1.089651
C25	H48	1.089594
C25	H49	1.092083
C26	H50	1.089985
C26	H51	1.087419
C26	C27	1.507337
C27	H54	1.089433
C27	H53	1.090035
C27	H52	1.088797

Solvation input


CPCM Dielectric	-0.05389163Eh
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	-1247.55110139	Eh
Nuclear Repulsion	2659.39946275	Eh
Electronic Energy	-3906.95056414	Eh
One Electron Energy	-6986.33060580	Eh
Two Electron Energy	3079.38004166	Eh
Potential Energy	-2489.63582724	Eh
Kinetic Energy	1242.08472585	Eh
Virial Ratio	2.00440097
Dispersion correction	-0.030958002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.09485	-7.42894	0.66591
y	7.77466	-5.88947	1.88519
z	-1.38087	1.55113	0.17026
μ [Debye]			5.10033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55110139	Eh
Final Single Point Energy	-1247.58205939
CPCM Dielectric	-0.05389163	Eh
Nuclear Repulsion	2659.39946275	Eh
Dispersion correction	-0.030958002	Eh

Report data

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