Terbufos_CONF428_gas

Title:	Terbufos_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391664
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_CONF428_gas
S	2.236750	0.245038	0.755497
S	-0.221302	-1.276082	1.439780
S	-1.006459	-0.257927	-1.731535
P	-1.531677	-0.288425	0.120511
O	-2.864882	-1.097035	0.469481
O	-1.880194	1.113045	0.810954
C	3.483306	0.223719	-0.599072
C	4.397233	1.403901	-0.278831
C	4.278594	-1.075794	-0.574621
C	2.813171	0.433073	-1.951044
C	1.317940	-1.288337	0.485462
C	-3.938687	-1.228348	-0.469968
C	-0.918480	2.118087	1.147280
C	-4.700406	0.062537	-0.669332
C	-0.437141	2.914784	-0.044146
H	4.894917	1.277802	0.683214
H	5.167866	1.492474	-1.047182
H	3.844684	2.344463	-0.255971
H	3.657776	-1.939995	-0.814673
H	4.735105	-1.244311	0.400604
H	5.075837	-1.039373	-1.320582
H	2.260610	1.371642	-1.976539
H	3.567079	0.459671	-2.741975
H	2.110498	-0.363318	-2.195546
H	1.077960	-1.437679	-0.568342
H	1.869951	-2.153499	0.851770
H	-3.547400	-1.596952	-1.420967
H	-4.581540	-1.999388	-0.047858
H	-1.434604	2.763100	1.858135
H	-0.074690	1.659796	1.669418
H	-5.569052	-0.124046	-1.301619
H	-5.051458	0.468534	0.278419
H	-4.088629	0.816529	-1.164219
H	0.188356	3.734446	0.310545
H	0.158765	2.306589	-0.720928
H	-1.270091	3.340990	-0.602186

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	1.840982
S1	C11	1.807863
S2	P4	2.105474
S2	C11	1.811115
S3	P4	1.925320
P4	O5	1.597832
P4	O6	1.600717
O5	C12	1.432782
O6	C13	1.431125
C7	C8	1.526645
C7	C10	1.523397
C7	C9	1.523750
C8	H18	1.091096
C8	H16	1.090468
C8	H17	1.091826
C9	H21	1.092420
C9	H19	1.090818
C9	H20	1.089892
C10	H23	1.093003
C10	H22	1.089443
C10	H24	1.089848
C11	H25	1.091053
C11	H26	1.089680
C12	H28	1.089009
C12	H27	1.092416
C12	C14	1.512067
C13	H30	1.092996
C13	H29	1.089835
C13	C15	1.511922
C14	H32	1.089175
C14	H31	1.090480
C14	H33	1.089811
C15	H34	1.090366
C15	H35	1.087676
C15	H36	1.089434

Total SCF energy

	Value	Units
Total Energy	-2042.17816587	Eh
Nuclear Repulsion	1726.15030848	Eh
Electronic Energy	-3768.32847436	Eh
One Electron Energy	-6247.24499108	Eh
Two Electron Energy	2478.91651673	Eh
Potential Energy	-4079.18004092	Eh
Kinetic Energy	2037.00187505	Eh
Virial Ratio	2.00254113
Dispersion correction	-0.018689233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60735	-13.29142	0.31594
y	9.60970	-9.42315	0.18655
z	-9.17316	9.04074	-0.13242
μ [Debye]			0.99147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17816587	Eh
Final Single Point Energy	-2042.1968551
Nuclear Repulsion	1726.15030848	Eh
Dispersion correction	-0.018689233	Eh

Report data

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