Terbufos_CONF575_gas

Title:	Terbufos_CONF575_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391592
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_CONF575_gas
S	1.683272	-1.032184	1.138798
S	0.619605	0.918551	-1.022701
S	-2.544271	0.896164	-2.003109
P	-1.380461	0.767309	-0.486500
O	-1.496778	-0.567087	0.398686
O	-1.523827	1.870086	0.664340
C	3.277270	-1.540699	0.370200
C	3.373838	-3.030428	0.693879
C	3.264688	-1.334851	-1.138471
C	4.439138	-0.792812	1.012796
C	1.457292	0.664696	0.589530
C	-1.485199	-1.850693	-0.235739
C	-2.820614	2.328976	1.080793
C	-1.657010	-2.905999	0.827811
C	-3.095097	3.702409	0.517284
H	4.314122	-3.431036	0.310643
H	3.350719	-3.212388	1.769330
H	2.558933	-3.592122	0.236381
H	2.407442	-1.820027	-1.603482
H	4.174107	-1.754497	-1.575366
H	3.237067	-0.279849	-1.412755
H	5.387373	-1.138588	0.594178
H	4.385479	0.282195	0.834177
H	4.464942	-0.952210	2.090310
H	0.899460	1.187006	1.364291
H	2.417393	1.173515	0.500257
H	-2.289400	-1.895167	-0.974855
H	-0.534117	-1.985332	-0.758367
H	-3.598630	1.626891	0.771590
H	-2.799585	2.340679	2.170793
H	-2.599181	-2.783686	1.361237
H	-1.660355	-3.892302	0.363563
H	-0.840685	-2.872277	1.547801
H	-3.142566	3.671134	-0.570169
H	-4.051949	4.070237	0.888912
H	-2.323407	4.412464	0.812778

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	C11	1.797822
S1	C7	1.841239
S2	C11	1.834516
S2	P4	2.076210
S3	P4	1.916027
P4	O5	1.605521
P4	O6	1.600345
O5	C12	1.431878
O6	C13	1.437244
C7	C8	1.527542
C7	C9	1.522702
C7	C10	1.523877
C8	H16	1.091554
C8	H17	1.090981
C8	H18	1.090355
C9	H20	1.092714
C9	H19	1.089267
C9	H21	1.090424
C10	H22	1.092681
C10	H24	1.089546
C10	H23	1.091066
C11	H26	1.090257
C11	H25	1.088227
C12	H27	1.093165
C12	H28	1.093538
C12	C14	1.508088
C13	H30	1.090266
C13	C15	1.509702
C13	H29	1.092629
C14	H32	1.090106
C14	H31	1.089582
C14	H33	1.088995
C15	H36	1.089495
C15	H34	1.088938
C15	H35	1.090399

Total SCF energy

	Value	Units
Total Energy	-2042.18204975	Eh
Nuclear Repulsion	1707.11698658	Eh
Electronic Energy	-3749.29903633	Eh
One Electron Energy	-6209.04308438	Eh
Two Electron Energy	2459.74404805	Eh
Potential Energy	-4079.18772909	Eh
Kinetic Energy	2037.00567934	Eh
Virial Ratio	2.00254117
Dispersion correction	-0.017713505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.35145	-13.43931	0.91214
y	-10.96811	10.56394	-0.40416
z	9.01933	-8.05741	0.96192
μ [Debye]			3.52260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18204975	Eh
Final Single Point Energy	-2042.19976325
Nuclear Repulsion	1707.11698658	Eh
Dispersion correction	-0.017713505	Eh

Report data

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