Terbufos_CONF345_gas

Title:	Terbufos_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391712
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_CONF345_gas
S	1.696757	-1.062888	0.945159
S	-0.044993	1.297620	1.428507
S	-0.729236	0.662283	-1.862126
P	-1.349314	0.584824	-0.040160
O	-1.756130	-0.847165	0.526982
O	-2.653969	1.454547	0.302047
C	3.059569	-1.470682	-0.221610
C	2.626598	-1.237076	-1.663316
C	4.313964	-0.671429	0.110026
C	3.309662	-2.958333	0.014308
C	1.533199	0.725358	0.747033
C	-2.234838	-1.916861	-0.296427
C	-3.002886	2.631758	-0.435308
C	-1.689871	-3.217654	0.241751
C	-2.108718	3.812647	-0.128836
H	3.421370	-1.547276	-2.346539
H	1.726707	-1.801325	-1.903589
H	2.413218	-0.188595	-1.869850
H	4.615028	-0.816475	1.147590
H	4.174054	0.397554	-0.056580
H	5.141011	-0.988413	-0.529966
H	3.618164	-3.156339	1.041552
H	2.418113	-3.552458	-0.193678
H	4.103063	-3.309017	-0.648770
H	2.296033	1.266717	1.307400
H	1.586940	1.019152	-0.301792
H	-3.327003	-1.903963	-0.273696
H	-1.917047	-1.763689	-1.330440
H	-2.987660	2.408763	-1.504649
H	-4.032885	2.842281	-0.148759
H	-2.000409	-3.386574	1.272119
H	-2.059990	-4.046289	-0.362441
H	-0.601301	-3.222717	0.206633
H	-2.075885	4.025973	0.939120
H	-1.090433	3.647313	-0.478997
H	-2.495768	4.695849	-0.638140

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	1.806607
S1	C7	1.839810
S2	C11	1.811789
S2	P4	2.089573
S3	P4	1.926151
P4	O5	1.593029
P4	O6	1.604883
O5	C12	1.432276
O6	C13	1.432222
C7	C10	1.526863
C7	C8	1.523336
C7	C9	1.523908
C8	H16	1.093014
C8	H17	1.088996
C8	H18	1.089725
C9	H19	1.090054
C9	H20	1.090897
C9	H21	1.092738
C10	H22	1.090692
C10	H23	1.091376
C10	H24	1.091850
C11	H25	1.090411
C11	H26	1.090521
C12	H27	1.092478
C12	H28	1.092536
C12	C14	1.509532
C13	H30	1.089646
C13	H29	1.092451
C13	C15	1.512601
C14	H33	1.089148
C14	H31	1.089324
C14	H32	1.090262
C15	H34	1.089549
C15	H36	1.090525
C15	H35	1.089428

Total SCF energy

	Value	Units
Total Energy	-2042.17990394	Eh
Nuclear Repulsion	1728.91904843	Eh
Electronic Energy	-3771.09895237	Eh
One Electron Energy	-6252.92968462	Eh
Two Electron Energy	2481.83073225	Eh
Potential Energy	-4079.19252739	Eh
Kinetic Energy	2037.01262345	Eh
Virial Ratio	2.00253670
Dispersion correction	-0.018051267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24002	-13.05165	0.18837
y	-9.04408	9.04449	0.00041
z	-6.36320	6.09952	-0.26367
μ [Debye]			0.82367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17990394	Eh
Final Single Point Energy	-2042.1979552
Nuclear Repulsion	1728.91904843	Eh
Dispersion correction	-0.018051267	Eh

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