Terbufos_CONF563_gas

Title:	Terbufos_CONF563_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391597
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF563_gas
S	1.960534	0.428281	1.175230
S	0.120876	-1.077647	-0.791906
S	-2.593882	0.174935	-2.114977
P	-1.625204	0.019021	-0.471768
O	-2.343668	-0.669229	0.783768
O	-1.182443	1.355145	0.283136
C	3.604250	-0.076003	0.517921
C	3.514804	-0.545526	-0.927931
C	4.436468	1.201918	0.600671
C	4.217788	-1.155194	1.402047
C	0.912708	-0.997220	0.858876
C	-3.091567	-1.878529	0.600461
C	-0.538225	2.397417	-0.463399
C	-4.573555	-1.589783	0.584572
C	-0.204522	3.519876	0.486303
H	4.520033	-0.722690	-1.318213
H	2.965909	-1.482458	-1.027291
H	3.027662	0.193855	-1.562263
H	4.489679	1.584395	1.621091
H	4.027475	1.986746	-0.036174
H	5.456756	0.998664	0.269865
H	4.313903	-0.816372	2.433063
H	3.624701	-2.071068	1.403955
H	5.212824	-1.420706	1.036635
H	1.476890	-1.923413	0.968865
H	0.140893	-1.008135	1.627125
H	-2.787331	-2.387862	-0.318301
H	-2.825006	-2.526097	1.436541
H	0.371619	2.004506	-0.925389
H	-1.207119	2.734280	-1.258992
H	-4.839888	-0.971183	-0.270932
H	-5.128976	-2.525614	0.514945
H	-4.885398	-1.080112	1.495652
H	0.486000	3.187338	1.259955
H	0.271811	4.330068	-0.066061
H	-1.099431	3.918771	0.962678

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.840695
S1	C11	1.797240
S2	P4	2.086616
S2	C11	1.832634
S3	P4	1.913840
P4	O5	1.601952
P4	O6	1.597230
O5	C12	1.433653
O6	C13	1.434804
C7	C8	1.522807
C7	C9	1.527258
C7	C10	1.524061
C8	H18	1.089206
C8	H17	1.090413
C8	H16	1.092791
C9	H19	1.091044
C9	H20	1.090322
C9	H21	1.091665
C10	H24	1.092758
C10	H22	1.089510
C10	H23	1.091137
C11	H25	1.090061
C11	H26	1.089047
C12	C14	1.509939
C12	H28	1.090609
C12	H27	1.093665
C13	H29	1.093449
C13	H30	1.092641
C13	C15	1.507715
C14	H33	1.089531
C14	H31	1.088800
C14	H32	1.090468
C15	H35	1.090142
C15	H36	1.089455
C15	H34	1.089009

Total SCF energy

	Value	Units
Total Energy	-2042.18308693	Eh
Nuclear Repulsion	1706.49577085	Eh
Electronic Energy	-3748.67885778	Eh
One Electron Energy	-6207.69680393	Eh
Two Electron Energy	2459.01794615	Eh
Potential Energy	-4079.19201243	Eh
Kinetic Energy	2037.00892551	Eh
Virial Ratio	2.00254008
Dispersion correction	-0.017721116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32901	-17.19991	1.12910
y	1.30704	-1.75200	-0.44497
z	8.27588	-7.47668	0.79919
μ [Debye]			3.69355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18308693	Eh
Final Single Point Energy	-2042.20080804
Nuclear Repulsion	1706.49577085	Eh
Dispersion correction	-0.017721116	Eh

Report data

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