Terbufos_CONF150_gas

Title:	Terbufos_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391849
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_CONF150_gas
S	2.059845	0.116554	-0.938159
S	0.103927	-1.212574	1.051418
S	-1.536076	0.069069	-1.646974
P	-1.539458	-0.177623	0.261296
O	-2.745424	-1.014691	0.889253
O	-1.627025	1.145505	1.161567
C	3.616792	0.061005	0.043223
C	4.287421	1.398026	-0.267476
C	3.342643	-0.047590	1.537238
C	4.502772	-1.085444	-0.429481
C	1.173194	-1.358746	-0.423308
C	-4.028757	-1.083696	0.255717
C	-0.678031	2.205608	0.980705
C	-4.800489	0.212472	0.352053
C	-1.298041	3.347973	0.210127
H	5.250751	1.454926	0.243347
H	4.471137	1.519436	-1.336029
H	3.679203	2.237887	0.069905
H	2.897458	-1.004507	1.809906
H	2.670750	0.738065	1.881004
H	4.281838	0.038617	2.089617
H	4.042267	-2.059347	-0.254503
H	4.721695	-1.004736	-1.494058
H	5.450334	-1.078377	0.115349
H	0.558886	-1.670974	-1.265769
H	1.861655	-2.172084	-0.194280
H	-3.903084	-1.380305	-0.787872
H	-4.549138	-1.887280	0.775050
H	-0.385748	2.518519	1.983663
H	0.222399	1.841961	0.475426
H	-5.804800	0.065615	-0.046621
H	-4.891554	0.546040	1.384934
H	-4.327197	1.003335	-0.229048
H	-1.557627	3.039719	-0.801640
H	-2.195567	3.718892	0.704490
H	-0.587555	4.172255	0.140830

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	1.841271
S1	C11	1.796589
S2	P4	2.096695
S2	C11	1.827434
S3	P4	1.924152
P4	O5	1.596674
P4	O6	1.602755
O5	C12	1.432855
O6	C13	1.434266
C7	C9	1.522837
C7	C8	1.527711
C7	C10	1.524059
C8	H18	1.090469
C8	H17	1.091008
C8	H16	1.091871
C9	H21	1.092997
C9	H20	1.089435
C9	H19	1.090059
C10	H22	1.091407
C10	H23	1.089846
C10	H24	1.093052
C11	H25	1.088394
C11	H26	1.089932
C12	H27	1.092176
C12	C14	1.511589
C12	H28	1.089151
C13	H30	1.094678
C13	H29	1.090535
C13	C15	1.511026
C14	H32	1.089222
C14	H31	1.090481
C14	H33	1.089563
C15	H35	1.089738
C15	H36	1.090428
C15	H34	1.089072

Total SCF energy

	Value	Units
Total Energy	-2042.17951247	Eh
Nuclear Repulsion	1717.18591456	Eh
Electronic Energy	-3759.36542703	Eh
One Electron Energy	-6229.39552386	Eh
Two Electron Energy	2470.03009683	Eh
Potential Energy	-4079.19342783	Eh
Kinetic Energy	2037.01391536	Eh
Virial Ratio	2.00253587
Dispersion correction	-0.017692605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24514	-12.75215	0.49299
y	8.98549	-8.88650	0.09899
z	3.20820	-2.62985	0.57835
μ [Debye]			1.94796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17951247	Eh
Final Single Point Energy	-2042.19720507
Nuclear Repulsion	1717.18591456	Eh
Dispersion correction	-0.017692605	Eh

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