Terbufos_CONF432_gas

Title:	Terbufos_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391659
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_CONF432_gas
S	1.921657	-0.182803	1.450720
S	0.367388	-1.102135	-1.088273
S	-2.311983	0.458137	-2.240186
P	-1.471747	-0.228314	-0.662191
O	-2.229822	-1.380804	0.149865
O	-1.193064	0.812491	0.526894
C	3.488767	0.053692	0.504428
C	4.042299	-1.268190	-0.007005
C	3.279473	1.034231	-0.644706
C	4.444822	0.658043	1.531894
C	1.024676	-1.472451	0.581505
C	-3.661989	-1.434391	0.209867
C	-0.585993	2.077463	0.236056
C	-4.261689	-0.316993	1.033624
C	-0.455723	2.848625	1.525220
H	3.427987	-1.694021	-0.801375
H	5.036292	-1.107584	-0.430042
H	4.136199	-2.003348	0.793314
H	2.922486	1.996864	-0.277608
H	2.558113	0.662583	-1.370725
H	4.224335	1.206514	-1.166762
H	4.044504	1.577972	1.961744
H	4.648534	-0.035188	2.347667
H	5.392868	0.907891	1.051189
H	1.644375	-2.358367	0.451110
H	0.205424	-1.761119	1.238661
H	-4.065340	-1.424856	-0.805232
H	-3.882685	-2.405177	0.651857
H	0.397473	1.913405	-0.211862
H	-1.202892	2.614070	-0.489187
H	-5.333157	-0.487090	1.144116
H	-3.820952	-0.272334	2.028622
H	-4.130100	0.651200	0.552211
H	-0.008357	3.821737	1.321439
H	-1.427320	3.018073	1.988294
H	0.183463	2.321964	2.232015

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	1.845869
S1	C11	1.795356
S2	C11	1.832299
S2	P4	2.080271
S3	P4	1.915014
P4	O5	1.600733
P4	O6	1.604638
O5	C12	1.434425
O6	C13	1.432926
C7	C10	1.528060
C7	C9	1.525047
C7	C8	1.521622
C8	H17	1.092143
C8	H16	1.090750
C8	H18	1.090773
C9	H21	1.093155
C9	H19	1.090350
C9	H20	1.088846
C10	H24	1.091921
C10	H22	1.091465
C10	H23	1.089749
C11	H25	1.088980
C11	H26	1.089200
C12	H28	1.089260
C12	H27	1.092341
C12	C14	1.512215
C13	H30	1.092927
C13	C15	1.507848
C13	H29	1.093047
C14	H32	1.089158
C14	H31	1.090498
C14	H33	1.089253
C15	H34	1.090234
C15	H36	1.088802
C15	H35	1.089565

Total SCF energy

	Value	Units
Total Energy	-2042.18099602	Eh
Nuclear Repulsion	1723.31105055	Eh
Electronic Energy	-3765.49204657	Eh
One Electron Energy	-6241.36532569	Eh
Two Electron Energy	2475.87327911	Eh
Potential Energy	-4079.19267177	Eh
Kinetic Energy	2037.01167575	Eh
Virial Ratio	2.00253770
Dispersion correction	-0.018735511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17213	-14.48028	0.69186
y	7.52486	-7.61451	-0.08965
z	11.97224	-10.99931	0.97294
μ [Debye]			3.04306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18099602	Eh
Final Single Point Energy	-2042.19973153
Nuclear Repulsion	1723.31105055	Eh
Dispersion correction	-0.018735511	Eh

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