Terbufos_CONF176_gas

Title:	Terbufos_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391836
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_CONF176_gas
S	2.455300	-1.845379	0.114271
S	-0.270937	-0.829052	0.894496
S	-0.731384	1.332284	-1.696952
P	-1.512438	0.498576	-0.156510
O	-2.868309	-0.261897	-0.501432
O	-1.983787	1.432890	1.060444
C	3.360763	-0.274721	-0.218322
C	4.755245	-0.540954	0.345275
C	3.440201	-0.011760	-1.717024
C	2.723398	0.908022	0.499089
C	0.782460	-1.514127	-0.441523
C	-3.575940	-1.067311	0.451616
C	-1.095403	2.400513	1.636496
C	-3.571018	-2.509055	0.003866
C	-1.390028	3.784890	1.109073
H	5.391055	0.329101	0.171185
H	4.725329	-0.723547	1.419971
H	5.229644	-1.398925	-0.133556
H	4.050043	0.875051	-1.905960
H	2.458401	0.183402	-2.150108
H	3.889385	-0.851482	-2.246396
H	2.596156	0.710736	1.563160
H	3.363103	1.787362	0.387427
H	1.751324	1.161501	0.075809
H	0.764265	-0.826969	-1.288663
H	0.356896	-2.462131	-0.764280
H	-3.142206	-0.977132	1.450341
H	-4.590321	-0.670066	0.501347
H	-1.252852	2.345791	2.714113
H	-0.053219	2.127067	1.448024
H	-3.995779	-2.616552	-0.993405
H	-2.558260	-2.911292	-0.003758
H	-4.165591	-3.111459	0.691134
H	-0.747129	4.509448	1.610273
H	-1.200375	3.845162	0.038628
H	-2.425104	4.068049	1.296577

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	1.843217
S1	C11	1.793608
S2	P4	2.099651
S2	C11	1.834099
S3	P4	1.917831
P4	O6	1.605020
P4	O5	1.592381
O5	C12	1.434480
O6	C13	1.434349
C7	C9	1.523669
C7	C10	1.523087
C7	C8	1.527449
C8	H18	1.091076
C8	H17	1.090508
C8	H16	1.091585
C9	H19	1.092720
C9	H20	1.090679
C9	H21	1.089557
C10	H23	1.093128
C10	H22	1.089660
C10	H24	1.090113
C11	H25	1.090946
C11	H26	1.088112
C12	H27	1.092570
C12	H28	1.090525
C12	C14	1.509679
C13	H30	1.093820
C13	H29	1.090433
C13	C15	1.510456
C14	H31	1.089278
C14	H32	1.089739
C14	H33	1.090296
C15	H36	1.089366
C15	H35	1.088785
C15	H34	1.090644

Total SCF energy

	Value	Units
Total Energy	-2042.18058417	Eh
Nuclear Repulsion	1709.48364782	Eh
Electronic Energy	-3751.66423198	Eh
One Electron Energy	-6213.59734244	Eh
Two Electron Energy	2461.93311046	Eh
Potential Energy	-4079.18297446	Eh
Kinetic Energy	2037.00239030	Eh
Virial Ratio	2.00254207
Dispersion correction	-0.018343921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17623	-11.27879	-0.10256
y	3.97453	-3.93846	0.03607
z	3.42070	-2.56166	0.85904
μ [Debye]			2.20092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18058417	Eh
Final Single Point Energy	-2042.19892809
Nuclear Repulsion	1709.48364782	Eh
Dispersion correction	-0.018343921	Eh

Report data

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