Terbufos_CONF410_gas

Title:	Terbufos_CONF410_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391672
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_CONF410_gas
S	3.045582	0.424279	0.437041
S	0.137714	0.426410	1.245660
S	-1.361834	0.221802	-1.802337
P	-1.620274	0.323348	0.104956
O	-2.366368	-0.885563	0.836331
O	-2.586169	1.483736	0.626398
C	3.070970	-1.336763	-0.117680
C	2.508385	-2.254428	0.962848
C	2.323578	-1.520937	-1.429761
C	4.558454	-1.626693	-0.315864
C	1.398536	1.024847	0.061103
C	-1.977145	-2.237234	0.562765
C	-2.681832	2.743956	-0.040722
C	-2.940123	-2.882984	-0.406007
C	-1.424499	3.578970	0.075015
H	3.041537	-2.129290	1.904960
H	1.454092	-2.058249	1.149657
H	2.609655	-3.298168	0.653564
H	1.248277	-1.368601	-1.326074
H	2.469127	-2.542071	-1.789612
H	2.688921	-0.841429	-2.200523
H	4.694219	-2.675175	-0.589002
H	4.985580	-1.011728	-1.107887
H	5.130425	-1.450043	0.596754
H	1.463618	2.109488	0.139388
H	1.082043	0.775974	-0.951704
H	-0.954566	-2.277132	0.174792
H	-1.978515	-2.749369	1.524965
H	-2.938279	2.583713	-1.090628
H	-3.520867	3.245763	0.439447
H	-3.961373	-2.847805	-0.028389
H	-2.910293	-2.388195	-1.375588
H	-2.669749	-3.929521	-0.549538
H	-1.101032	3.677097	1.110805
H	-0.606888	3.156265	-0.509649
H	-1.616680	4.578362	-0.316282

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	1.846518
S1	C11	1.792978
S2	C11	1.830567
S2	P4	2.098178
S3	P4	1.927400
P4	O6	1.597296
P4	O5	1.597821
O5	C12	1.432951
O6	C13	1.429110
C7	C10	1.528380
C7	C9	1.521207
C7	C8	1.525173
C8	H18	1.093300
C8	H16	1.089718
C8	H17	1.088539
C9	H20	1.092425
C9	H21	1.090541
C9	H19	1.090976
C10	H24	1.091434
C10	H22	1.091948
C10	H23	1.089917
C11	H25	1.089408
C11	H26	1.089901
C12	H27	1.094433
C12	H28	1.090006
C12	C14	1.510907
C13	C15	1.513780
C13	H29	1.092587
C13	H30	1.089198
C14	H31	1.089396
C14	H33	1.090387
C14	H32	1.088941
C15	H34	1.089551
C15	H36	1.090335
C15	H35	1.090412

Total SCF energy

	Value	Units
Total Energy	-2042.17927101	Eh
Nuclear Repulsion	1717.43207399	Eh
Electronic Energy	-3759.61134500	Eh
One Electron Energy	-6229.39251122	Eh
Two Electron Energy	2469.78116622	Eh
Potential Energy	-4079.18381214	Eh
Kinetic Energy	2037.00454113	Eh
Virial Ratio	2.00254036
Dispersion correction	-0.018757760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67560	-9.67773	-0.00213
y	-10.28026	10.04473	-0.23553
z	-4.65910	4.61067	-0.04843
μ [Debye]			0.61123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17927101	Eh
Final Single Point Energy	-2042.19802877
Nuclear Repulsion	1717.43207399	Eh
Dispersion correction	-0.018757760	Eh

Report data

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