Terbufos_CONF50_gas

Title:	Terbufos_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391629
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_CONF50_gas
S	2.172858	0.163248	-1.005187
S	0.162816	-1.160797	0.926071
S	-1.460487	0.263930	-1.731996
P	-1.558642	-0.300139	0.104970
O	-2.637386	-1.428181	0.453641
O	-1.950858	0.830893	1.173646
C	3.694190	0.056702	0.025325
C	3.370334	-0.039866	1.510562
C	4.558192	-1.118482	-0.416206
C	4.416473	1.371096	-0.264932
C	1.238825	-1.300165	-0.546021
C	-3.907176	-1.481393	-0.208925
C	-1.570063	2.201610	1.010337
C	-4.806015	-0.305662	0.104715
C	-0.108273	2.453588	1.306207
H	4.293535	0.026405	2.091904
H	2.706913	0.762879	1.830653
H	2.895893	-0.986186	1.771941
H	5.487386	-1.139691	0.158587
H	4.813570	-1.048124	-1.472995
H	4.063430	-2.077457	-0.253662
H	3.823392	2.230065	0.050832
H	5.363393	1.399167	0.277609
H	4.638808	1.483692	-1.326996
H	0.625722	-1.566707	-1.404979
H	1.899802	-2.141661	-0.339614
H	-3.746098	-1.562416	-1.286679
H	-4.355452	-2.412215	0.136456
H	-1.816238	2.528433	-0.003153
H	-2.206402	2.750133	1.704555
H	-4.427510	0.619109	-0.329162
H	-5.792722	-0.488010	-0.322378
H	-4.922818	-0.165221	1.178429
H	0.167396	2.086224	2.294520
H	0.543458	1.984311	0.569059
H	0.078926	3.527932	1.279913

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	1.840586
S1	C11	1.795781
S2	P4	2.092452
S2	C11	1.828736
S3	P4	1.924124
P4	O5	1.599293
P4	O6	1.604723
O5	C12	1.433245
O6	C13	1.431971
C7	C8	1.523200
C7	C10	1.527604
C7	C9	1.523977
C8	H16	1.093001
C8	H17	1.089489
C8	H18	1.090383
C9	H20	1.089482
C9	H21	1.091258
C9	H19	1.092812
C10	H22	1.090541
C10	H24	1.090913
C10	H23	1.091694
C11	H26	1.089775
C11	H25	1.088462
C12	H27	1.092733
C12	C14	1.512820
C12	H28	1.089343
C13	H29	1.092967
C13	C15	1.512568
C13	H30	1.089836
C14	H32	1.090527
C14	H33	1.089141
C14	H31	1.089365
C15	H35	1.090120
C15	H36	1.090848
C15	H34	1.089822

Total SCF energy

	Value	Units
Total Energy	-2042.17829384	Eh
Nuclear Repulsion	1719.39742915	Eh
Electronic Energy	-3761.57572299	Eh
One Electron Energy	-6233.87892741	Eh
Two Electron Energy	2472.30320441	Eh
Potential Energy	-4079.18915855	Eh
Kinetic Energy	2037.01086470	Eh
Virial Ratio	2.00253677
Dispersion correction	-0.018231956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34318	-14.07657	0.26661
y	6.67117	-6.62810	0.04307
z	5.64869	-5.03850	0.61019
μ [Debye]			1.69611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17829384	Eh
Final Single Point Energy	-2042.1965258
Nuclear Repulsion	1719.39742915	Eh
Dispersion correction	-0.018231956	Eh

Report data

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