Terbufos_CONF184_gas

Title:	Terbufos_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391829
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_CONF184_gas
S	3.014220	0.103707	0.855881
S	0.072320	0.689481	1.419214
S	-0.844751	0.580290	-1.887393
P	-1.380309	0.372621	-0.044562
O	-1.887479	-1.073902	0.406677
O	-2.638351	1.269563	0.393175
C	2.929495	-1.349644	-0.271906
C	1.659315	-2.161575	-0.058688
C	3.048859	-0.911090	-1.725833
C	4.152178	-2.172438	0.131905
C	1.577640	1.096715	0.449640
C	-2.906214	-1.760616	-0.333294
C	-2.862290	2.581951	-0.127686
C	-2.753088	-3.241535	-0.084907
C	-1.858714	3.599659	0.368294
H	0.778617	-1.639545	-0.427025
H	1.730124	-3.099343	-0.616259
H	1.501014	-2.399610	0.992142
H	2.188692	-0.322355	-2.047011
H	3.090332	-1.789240	-2.375174
H	3.951702	-0.323862	-1.892092
H	4.088391	-2.504995	1.168625
H	4.218611	-3.059741	-0.500478
H	5.078218	-1.608413	0.010907
H	1.835775	2.125038	0.695586
H	1.333766	1.062108	-0.613082
H	-3.884420	-1.404275	-0.003439
H	-2.805797	-1.537694	-1.399070
H	-2.861407	2.544007	-1.219839
H	-3.868286	2.842195	0.200262
H	-2.850400	-3.481873	0.973057
H	-3.527176	-3.785467	-0.626114
H	-1.784258	-3.598993	-0.431682
H	-2.167316	4.594530	0.046267
H	-1.790589	3.599580	1.455260
H	-0.864603	3.416868	-0.039314

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	1.841551
S1	C11	1.793003
S2	C11	1.836274
S2	P4	2.086426
S3	P4	1.930278
P4	O5	1.597895
P4	O6	1.605861
O5	C12	1.434209
O6	C13	1.429618
C7	C9	1.523313
C7	C8	1.522515
C7	C10	1.528073
C8	H18	1.089020
C8	H16	1.088033
C8	H17	1.093301
C9	H21	1.089773
C9	H19	1.090711
C9	H20	1.092937
C10	H24	1.091015
C10	H22	1.090620
C10	H23	1.091617
C11	H25	1.088380
C11	H26	1.090894
C12	C14	1.509392
C12	H28	1.093461
C12	H27	1.092094
C13	H30	1.089635
C13	H29	1.092812
C13	C15	1.512908
C14	H31	1.089275
C14	H33	1.089340
C14	H32	1.089945
C15	H35	1.089099
C15	H34	1.090277
C15	H36	1.089869

Total SCF energy

	Value	Units
Total Energy	-2042.18016193	Eh
Nuclear Repulsion	1716.55394811	Eh
Electronic Energy	-3758.73411003	Eh
One Electron Energy	-6227.95412590	Eh
Two Electron Energy	2469.22001586	Eh
Potential Energy	-4079.18742912	Eh
Kinetic Energy	2037.00726720	Eh
Virial Ratio	2.00253946
Dispersion correction	-0.018612884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54244	-5.25836	-0.71592
y	-9.86444	9.79588	-0.06856
z	-6.02127	5.80433	-0.21694
μ [Debye]			1.90939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18016193	Eh
Final Single Point Energy	-2042.19877481
Nuclear Repulsion	1716.55394811	Eh
Dispersion correction	-0.018612884	Eh

Report data

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