Terbufos_CONF660_gas

Title:	Terbufos_CONF660_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391573
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_CONF660_gas
S	2.906215	0.292361	-0.098022
S	0.096813	0.281819	-1.128565
S	-3.176101	0.246289	-1.533831
P	-1.782608	0.495744	-0.245903
O	-1.750870	-0.482596	1.028489
O	-1.743915	1.869423	0.578886
C	3.110706	-1.413506	0.563993
C	4.531581	-1.790493	0.150696
C	2.992803	-1.412498	2.083031
C	2.112192	-2.380411	-0.056175
C	1.198432	0.706090	0.277117
C	-1.894463	-1.891653	0.832919
C	-2.278585	3.081004	0.033913
C	-1.446515	-2.592963	2.093042
C	-1.404300	3.675389	-1.046837
H	5.269105	-1.102165	0.565426
H	4.766953	-2.790849	0.518297
H	4.643479	-1.797375	-0.933531
H	1.995231	-1.125063	2.418983
H	3.709397	-0.729251	2.537105
H	3.182920	-2.415085	2.473209
H	2.170397	-2.374446	-1.143863
H	2.317051	-3.395217	0.293905
H	1.085488	-2.140629	0.219069
H	0.861669	0.209051	1.185251
H	1.155095	1.779637	0.447570
H	-2.938745	-2.115501	0.605388
H	-1.295327	-2.221235	-0.022270
H	-3.285540	2.896084	-0.346161
H	-2.357747	3.755677	0.885611
H	-1.579604	-3.668918	1.980881
H	-0.392188	-2.407434	2.301278
H	-2.028028	-2.270461	2.956059
H	-1.808751	4.642988	-1.344737
H	-0.384080	3.833714	-0.697707
H	-1.372623	3.042177	-1.932784

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	1.841212
S1	C11	1.796781
S2	C11	1.835623
S2	P4	2.087362
S3	P4	1.913847
P4	O6	1.602738
P4	O5	1.606932
O5	C12	1.429793
O6	C13	1.432060
C7	C9	1.523607
C7	C8	1.527030
C7	C10	1.522020
C8	H18	1.090008
C8	H17	1.091441
C8	H16	1.090751
C9	H20	1.089273
C9	H19	1.091161
C9	H21	1.092504
C10	H24	1.089668
C10	H22	1.089261
C10	H23	1.092865
C11	H25	1.088653
C11	H26	1.087858
C12	H28	1.094960
C12	H27	1.091972
C12	C14	1.510100
C13	H29	1.092067
C13	H30	1.089422
C13	C15	1.511849
C14	H32	1.090591
C14	H33	1.089478
C14	H31	1.089941
C15	H36	1.089432
C15	H34	1.090217
C15	H35	1.089866

Total SCF energy

	Value	Units
Total Energy	-2042.18128407	Eh
Nuclear Repulsion	1702.86044168	Eh
Electronic Energy	-3745.04172575	Eh
One Electron Energy	-6200.09594504	Eh
Two Electron Energy	2455.05421929	Eh
Potential Energy	-4079.18463531	Eh
Kinetic Energy	2037.00335125	Eh
Virial Ratio	2.00254194
Dispersion correction	-0.018786140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69404	-14.99205	0.70198
y	-10.52925	10.19921	-0.33004
z	12.36479	-11.26113	1.10366
μ [Debye]			3.42886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18128407	Eh
Final Single Point Energy	-2042.20007021
Nuclear Repulsion	1702.86044168	Eh
Dispersion correction	-0.018786140	Eh

Report data

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