Terbufos_CONF552_gas

Title:	Terbufos_CONF552_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391604
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_CONF552_gas
S	1.853222	-0.918171	1.190933
S	0.618471	0.829634	-1.041864
S	-2.558603	0.588468	-1.894673
P	-1.348740	0.676030	-0.409597
O	-1.390072	-0.544489	0.633236
O	-1.489608	1.904442	0.606643
C	3.430402	-1.408159	0.377960
C	3.603294	-2.873261	0.774474
C	3.344183	-1.287241	-1.137861
C	4.587394	-0.580781	0.925199
C	1.532205	0.727707	0.546272
C	-1.453221	-1.898096	0.159028
C	-2.777122	2.231153	1.157451
C	-2.857354	-2.442321	0.285209
C	-3.351494	3.448403	0.472623
H	4.545681	-3.254439	0.376599
H	3.626640	-2.998842	1.857996
H	2.797637	-3.491440	0.377325
H	3.264346	-0.250760	-1.467666
H	2.487779	-1.829484	-1.536665
H	4.250523	-1.696783	-1.590808
H	4.672458	-0.685913	2.006430
H	5.528791	-0.906030	0.475507
H	4.477169	0.481150	0.699303
H	0.984988	1.279890	1.307639
H	2.464418	1.267820	0.378535
H	-1.109707	-1.958347	-0.877428
H	-0.745517	-2.459326	0.767933
H	-3.464055	1.384604	1.072808
H	-2.611652	2.411730	2.220026
H	-3.211718	-2.388795	1.314536
H	-3.548829	-1.894439	-0.353308
H	-2.873449	-3.489362	-0.020014
H	-2.677606	4.300962	0.550017
H	-3.539990	3.247522	-0.580941
H	-4.297007	3.721872	0.942365

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	1.796539
S1	C7	1.840791
S2	C11	1.835068
S2	P4	2.072022
S3	P4	1.917521
P4	O6	1.600495
P4	O5	1.605888
O5	C12	1.435658
O6	C13	1.437992
C7	C8	1.527625
C7	C9	1.523079
C7	C10	1.524026
C8	H18	1.090393
C8	H17	1.091025
C8	H16	1.091648
C9	H21	1.092858
C9	H20	1.089266
C9	H19	1.090614
C10	H24	1.091273
C10	H22	1.089655
C10	H23	1.092812
C11	H26	1.090357
C11	H25	1.088132
C12	C14	1.511189
C12	H28	1.089307
C12	H27	1.093560
C13	H30	1.090438
C13	H29	1.093475
C13	C15	1.510162
C14	H31	1.089933
C14	H32	1.089044
C14	H33	1.090741
C15	H36	1.090613
C15	H34	1.089482
C15	H35	1.088982

Total SCF energy

	Value	Units
Total Energy	-2042.18070701	Eh
Nuclear Repulsion	1703.38947392	Eh
Electronic Energy	-3745.57018092	Eh
One Electron Energy	-6201.63097511	Eh
Two Electron Energy	2456.06079418	Eh
Potential Energy	-4079.18081579	Eh
Kinetic Energy	2037.00010878	Eh
Virial Ratio	2.00254325
Dispersion correction	-0.017582058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.94399	-11.08985	0.85414
y	-9.26396	8.93245	-0.33151
z	7.73972	-6.77192	0.96780
μ [Debye]			3.38745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18070701	Eh
Final Single Point Energy	-2042.19828906
Nuclear Repulsion	1703.38947392	Eh
Dispersion correction	-0.017582058	Eh

Report data

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