Terbufos_CONF395_gas

Title:	Terbufos_CONF395_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391681
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_CONF395_gas
S	1.648196	-1.089934	1.111469
S	0.397985	0.952008	-0.851845
S	-2.720639	0.863659	-1.869480
P	-1.596424	0.598637	-0.343633
O	-1.603418	-0.825565	0.381072
O	-1.893480	1.474621	0.965656
C	3.289950	-1.331699	0.314824
C	3.554817	-2.827439	0.476607
C	3.260947	-0.964329	-1.162972
C	4.357544	-0.531665	1.051660
C	1.238883	0.621631	0.743105
C	-1.410745	-2.015200	-0.393497
C	-2.478991	2.777873	0.870704
C	-1.509843	-3.198427	0.536089
C	-1.517521	3.823759	0.350190
H	2.809805	-3.424727	-0.050090
H	4.535042	-3.074654	0.064511
H	3.551396	-3.127106	1.525753
H	3.121365	0.105398	-1.322363
H	2.463243	-1.484802	-1.691852
H	4.212396	-1.234903	-1.627489
H	5.340461	-0.719740	0.613213
H	4.182157	0.543548	0.987568
H	4.397974	-0.801662	2.106240
H	0.612687	0.987538	1.555780
H	2.137148	1.239419	0.738591
H	-2.170224	-2.061472	-1.178265
H	-0.427129	-1.983403	-0.869297
H	-3.370410	2.730717	0.241295
H	-2.795593	3.013120	1.886378
H	-1.382440	-4.119513	-0.032731
H	-0.733514	-3.161097	1.299104
H	-2.481616	-3.237987	1.027099
H	-1.991745	4.804121	0.402341
H	-0.603436	3.861214	0.942579
H	-1.246720	3.642017	-0.689042

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	1.840774
S1	C11	1.797967
S2	C11	1.833064
S2	P4	2.088257
S3	P4	1.913715
P4	O5	1.597998
P4	O6	1.603068
O5	C12	1.432589
O6	C13	1.431889
C7	C9	1.523051
C7	C8	1.527602
C7	C10	1.524053
C8	H18	1.091109
C8	H16	1.090507
C8	H17	1.091687
C9	H19	1.090507
C9	H21	1.092814
C9	H20	1.089467
C10	H23	1.091307
C10	H24	1.089345
C10	H22	1.092581
C11	H26	1.090212
C11	H25	1.089243
C12	H28	1.093114
C12	H27	1.093074
C12	C14	1.507971
C13	H30	1.089574
C13	C15	1.513022
C13	H29	1.092249
C14	H31	1.090040
C14	H32	1.089161
C14	H33	1.089495
C15	H36	1.089205
C15	H34	1.090283
C15	H35	1.089899

Total SCF energy

	Value	Units
Total Energy	-2042.18242019	Eh
Nuclear Repulsion	1718.66100204	Eh
Electronic Energy	-3760.84342223	Eh
One Electron Energy	-6232.04542613	Eh
Two Electron Energy	2471.20200390	Eh
Potential Energy	-4079.19133114	Eh
Kinetic Energy	2037.00891096	Eh
Virial Ratio	2.00253976
Dispersion correction	-0.018223788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38524	-19.11625	1.26899
y	-7.64117	7.62546	-0.01572
z	6.01832	-5.34868	0.66964
μ [Debye]			3.64729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18242019	Eh
Final Single Point Energy	-2042.20064398
Nuclear Repulsion	1718.66100204	Eh
Dispersion correction	-0.018223788	Eh

Report data

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