Terbufos_CONF350_gas

Title:	Terbufos_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391708
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_CONF350_gas
S	1.751567	-1.334037	0.920429
S	-0.014765	0.998176	1.506370
S	-0.343372	1.682926	-1.812760
P	-1.119639	0.845244	-0.275920
O	-1.457041	-0.686204	-0.527688
O	-2.516685	1.421424	0.266070
C	2.833688	-1.689748	-0.526435
C	4.158313	-0.948200	-0.400254
C	3.065411	-3.196799	-0.441094
C	2.127597	-1.343689	-1.830359
C	1.617999	0.471808	0.914963
C	-1.985369	-1.573103	0.466567
C	-2.717131	2.826903	0.461804
C	-1.708081	-2.989027	0.025764
C	-4.158987	3.160359	0.165974
H	4.660833	-1.188675	0.536625
H	4.822157	-1.225081	-1.222780
H	4.027094	0.133831	-0.446211
H	3.561554	-3.478032	0.488295
H	3.698170	-3.518118	-1.270584
H	2.127656	-3.750797	-0.508286
H	1.906924	-0.280284	-1.921457
H	2.759829	-1.617872	-2.678768
H	1.182252	-1.877024	-1.921604
H	2.338027	0.922146	1.597208
H	1.779625	0.888789	-0.080383
H	-1.512740	-1.376162	1.432317
H	-3.057878	-1.391474	0.566941
H	-2.461533	3.073054	1.495280
H	-2.049847	3.393230	-0.193247
H	-2.133808	-3.686159	0.747710
H	-2.150769	-3.199865	-0.947641
H	-0.634867	-3.169067	-0.028603
H	-4.839117	2.594125	0.801487
H	-4.332260	4.220614	0.350424
H	-4.404397	2.954280	-0.874915

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	1.810786
S1	C7	1.841448
S2	C11	1.814592
S2	P4	2.102544
S3	P4	1.914727
P4	O6	1.605451
P4	O5	1.588257
O5	C12	1.433270
O6	C13	1.433130
C7	C9	1.527148
C7	C10	1.522675
C7	C8	1.523301
C8	H17	1.092658
C8	H18	1.090927
C8	H16	1.089999
C9	H19	1.090419
C9	H21	1.091244
C9	H20	1.091643
C10	H23	1.093019
C10	H24	1.089242
C10	H22	1.089874
C11	H26	1.091196
C11	H25	1.089359
C12	C14	1.508654
C12	H27	1.093086
C12	H28	1.092401
C13	H29	1.092700
C13	H30	1.093200
C13	C15	1.509191
C14	H31	1.090157
C14	H32	1.089928
C14	H33	1.089568
C15	H35	1.090039
C15	H36	1.089103
C15	H34	1.089530

Total SCF energy

	Value	Units
Total Energy	-2042.18106428	Eh
Nuclear Repulsion	1723.20443158	Eh
Electronic Energy	-3765.38549585	Eh
One Electron Energy	-6241.27217794	Eh
Two Electron Energy	2475.88668209	Eh
Potential Energy	-4079.18585369	Eh
Kinetic Energy	2037.00478941	Eh
Virial Ratio	2.00254112
Dispersion correction	-0.018562791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47349	-6.54832	-0.07483
y	-12.03763	11.79663	-0.24100
z	-2.87783	3.48504	0.60721
μ [Debye]			1.67140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18106428	Eh
Final Single Point Energy	-2042.19962707
Nuclear Repulsion	1723.20443158	Eh
Dispersion correction	-0.018562791	Eh

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