Terbufos_CONF446_gas

Title:	Terbufos_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391649
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_CONF446_gas
S	1.864931	-1.063937	0.778336
S	0.269315	1.364623	1.337168
S	-0.724574	0.512618	-1.812602
P	-1.178010	0.557090	0.057591
O	-1.584699	-0.818945	0.746775
O	-2.434980	1.463056	0.470980
C	3.129328	-1.568563	-0.459182
C	4.425987	-0.796550	-0.249633
C	3.350898	-3.051973	-0.172622
C	2.605212	-1.384333	-1.877555
C	1.762160	0.724887	0.535633
C	-1.842409	-2.016733	0.007289
C	-2.565662	2.804279	-0.012042
C	-3.238980	-2.026555	-0.570132
C	-4.001788	3.235619	0.166045
H	5.198146	-1.169695	-0.926811
H	4.306482	0.267647	-0.458287
H	4.791528	-0.903319	0.771766
H	2.429359	-3.623883	-0.289932
H	3.725570	-3.214930	0.838438
H	4.083862	-3.457768	-0.872554
H	3.344980	-1.742335	-2.598082
H	1.679732	-1.937101	-2.032566
H	2.399948	-0.340320	-2.112762
H	2.592865	1.248537	1.009687
H	1.730071	0.985455	-0.522898
H	-1.090741	-2.134880	-0.775939
H	-1.706322	-2.822983	0.727075
H	-1.888902	3.455689	0.548543
H	-2.274554	2.847922	-1.065330
H	-3.355721	-1.257459	-1.333348
H	-3.436914	-2.991822	-1.037500
H	-3.988588	-1.866052	0.204102
H	-4.676956	2.608559	-0.415842
H	-4.305620	3.193209	1.211814
H	-4.118176	4.263909	-0.176178

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	1.808137
S1	C7	1.839782
S2	C11	1.811162
S2	P4	2.093843
S3	P4	1.924891
P4	O6	1.603633
P4	O5	1.591805
O5	C12	1.431066
O6	C13	1.431526
C7	C9	1.526995
C7	C10	1.523293
C7	C8	1.523561
C8	H16	1.092720
C8	H17	1.091024
C8	H18	1.090081
C9	H20	1.090494
C9	H19	1.090906
C9	H21	1.091701
C10	H22	1.092969
C10	H23	1.089079
C10	H24	1.089687
C11	H25	1.090416
C11	H26	1.090602
C12	C14	1.511265
C12	H28	1.089335
C12	H27	1.091975
C13	C15	1.510042
C13	H30	1.093647
C13	H29	1.093890
C14	H33	1.089547
C14	H31	1.089787
C14	H32	1.090574
C15	H35	1.089837
C15	H36	1.089974
C15	H34	1.089793

Total SCF energy

	Value	Units
Total Energy	-2042.18129337	Eh
Nuclear Repulsion	1718.88881090	Eh
Electronic Energy	-3761.07010427	Eh
One Electron Energy	-6232.83017768	Eh
Two Electron Energy	2471.76007341	Eh
Potential Energy	-4079.19068098	Eh
Kinetic Energy	2037.00938761	Eh
Virial Ratio	2.00253897
Dispersion correction	-0.017396755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48406	-6.24751	0.23655
y	-8.31027	8.30248	-0.00779
z	-8.12211	7.90995	-0.21215
μ [Debye]			0.80790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18129337	Eh
Final Single Point Energy	-2042.19869012
Nuclear Repulsion	1718.8888109	Eh
Dispersion correction	-0.017396755	Eh

Report data

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