Terbufos_CONF36_gas

Title:	Terbufos_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391701
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_CONF36_gas
S	2.097502	0.430696	-0.818474
S	-0.145636	-1.303022	0.417159
S	-2.002127	-0.076605	-2.155940
P	-1.591701	0.044607	-0.290910
O	-2.765596	-0.264889	0.760359
O	-1.112533	1.500057	0.139279
C	3.478084	0.052345	0.336744
C	2.969114	-0.348043	1.714627
C	4.384509	-1.027628	-0.241645
C	4.239858	1.373937	0.426512
C	1.130589	-1.083006	-0.871637
C	-3.873962	-1.114216	0.438454
C	-0.713048	1.855770	1.465039
C	-3.500679	-2.579387	0.411551
C	0.104396	3.121955	1.386522
H	2.435931	-1.298482	1.700712
H	3.812038	-0.457719	2.401602
H	2.294773	0.404018	2.123606
H	5.239072	-1.192861	0.418906
H	4.762739	-0.744017	-1.223071
H	3.872911	-1.985985	-0.341621
H	4.598921	1.700028	-0.550440
H	3.617163	2.167472	0.841946
H	5.107985	1.255426	1.077682
H	0.631451	-1.108469	-1.841509
H	1.768741	-1.964310	-0.809386
H	-4.611943	-0.915242	1.215005
H	-4.298792	-0.808166	-0.519935
H	-1.604769	1.998342	2.080049
H	-0.123466	1.048243	1.908003
H	-2.817840	-2.803611	-0.407089
H	-3.034398	-2.891741	1.345647
H	-4.400951	-3.177634	0.267255
H	1.003805	2.961765	0.793232
H	-0.464038	3.936865	0.939707
H	0.400483	3.428726	2.390051

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	1.839479
S1	C11	1.796953
S2	P4	2.099659
S2	C11	1.827061
S3	P4	1.913499
P4	O6	1.591540
P4	O5	1.605921
O5	C12	1.432988
O6	C13	1.429601
C7	C8	1.522473
C7	C10	1.528059
C7	C9	1.523969
C8	H18	1.089768
C8	H17	1.092925
C8	H16	1.089868
C9	H19	1.092661
C9	H21	1.090952
C9	H20	1.089353
C10	H22	1.090732
C10	H23	1.090886
C10	H24	1.091655
C11	H25	1.091072
C11	H26	1.089867
C12	H27	1.089605
C12	C14	1.512214
C12	H28	1.092088
C13	H30	1.093583
C13	H29	1.092580
C13	C15	1.509173
C14	H31	1.089365
C14	H33	1.090509
C14	H32	1.089733
C15	H35	1.089421
C15	H36	1.090342
C15	H34	1.089307

Total SCF energy

	Value	Units
Total Energy	-2042.18025288	Eh
Nuclear Repulsion	1725.70141088	Eh
Electronic Energy	-3767.88166375	Eh
One Electron Energy	-6246.24573693	Eh
Two Electron Energy	2478.36407318	Eh
Potential Energy	-4079.19434660	Eh
Kinetic Energy	2037.01409372	Eh
Virial Ratio	2.00253614
Dispersion correction	-0.018554611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16542	-17.50643	0.65899
y	0.02223	-0.45939	-0.43715
z	13.42293	-11.99023	1.43270
μ [Debye]			4.15956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18025288	Eh
Final Single Point Energy	-2042.19880749
Nuclear Repulsion	1725.70141088	Eh
Dispersion correction	-0.018554611	Eh

Report data

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