Terbufos_CONF229_gas

Title:	Terbufos_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391802
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_CONF229_gas
S	2.106162	-0.286444	-0.949176
S	0.020621	-0.907550	1.244220
S	-1.393920	-0.217271	-1.782980
P	-1.551154	-0.093624	0.130175
O	-2.775191	-0.859518	0.819477
O	-1.783538	1.385020	0.712634
C	3.653730	-0.210218	0.045389
C	4.408635	0.974903	-0.553733
C	3.368286	0.047582	1.519113
C	4.463832	-1.488106	-0.136099
C	1.114576	-1.513230	-0.091438
C	-4.116937	-0.590210	0.387998
C	-1.195084	2.554017	0.135544
C	-4.929052	-1.855701	0.522317
C	0.211785	2.794286	0.634947
H	3.857135	1.906827	-0.422688
H	5.376721	1.085775	-0.060604
H	4.593979	0.838192	-1.620432
H	2.864213	-0.792663	1.998048
H	2.745599	0.930545	1.659595
H	4.308233	0.203430	2.055003
H	3.937629	-2.365357	0.242868
H	4.693211	-1.665062	-1.186005
H	5.406522	-1.420000	0.412052
H	0.502416	-2.013315	-0.839350
H	1.743679	-2.269343	0.379189
H	-4.526521	0.210923	1.006612
H	-4.118673	-0.249007	-0.651229
H	-1.210877	2.473575	-0.954349
H	-1.854950	3.373178	0.421525
H	-4.540204	-2.641638	-0.123713
H	-4.932089	-2.221215	1.548423
H	-5.961410	-1.660480	0.232274
H	0.561338	3.762890	0.275581
H	0.250274	2.804181	1.724085
H	0.900083	2.033468	0.267075

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	1.841178
S1	C11	1.795539
S2	P4	2.091423
S2	C11	1.829636
S3	P4	1.923583
P4	O6	1.606129
P4	O5	1.599999
O5	C12	1.434916
O6	C13	1.430337
C7	C8	1.527528
C7	C9	1.523089
C7	C10	1.523877
C8	H18	1.091279
C8	H16	1.090783
C8	H17	1.092089
C9	H21	1.093145
C9	H20	1.089540
C9	H19	1.090633
C10	H22	1.090906
C10	H23	1.089142
C10	H24	1.092599
C11	H26	1.090398
C11	H25	1.088208
C12	C14	1.509649
C12	H28	1.093808
C12	H27	1.091905
C13	C15	1.512089
C13	H29	1.092972
C13	H30	1.090061
C14	H32	1.089267
C14	H33	1.089954
C14	H31	1.089153
C15	H34	1.090653
C15	H35	1.089863
C15	H36	1.089921

Total SCF energy

	Value	Units
Total Energy	-2042.17952417	Eh
Nuclear Repulsion	1710.43101575	Eh
Electronic Energy	-3752.61053992	Eh
One Electron Energy	-6215.93435620	Eh
Two Electron Energy	2463.32381627	Eh
Potential Energy	-4079.18607234	Eh
Kinetic Energy	2037.00654817	Eh
Virial Ratio	2.00253950
Dispersion correction	-0.017634619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92217	-14.60072	0.32145
y	4.18753	-3.89631	0.29122
z	4.82438	-4.16532	0.65906
μ [Debye]			2.00545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17952417	Eh
Final Single Point Energy	-2042.19715879
Nuclear Repulsion	1710.43101575	Eh
Dispersion correction	-0.017634619	Eh

Report data

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