Terbufos_CONF35_water

Title:	Terbufos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391002
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_CONF35_water
S	2.206563	0.041592	-1.114021
S	0.091732	-1.661791	0.397202
S	-1.612547	0.253256	-1.846304
P	-1.188398	-0.067488	0.006827
O	-2.406443	-0.450709	0.975706
O	-0.545223	1.146321	0.818131
C	3.428617	-0.003479	0.272223
C	4.045571	-1.384761	0.423875
C	4.493721	1.003652	-0.152689
C	2.789093	0.450891	1.578641
C	1.268625	-1.482121	-0.990359
C	-3.364749	-1.463033	0.597355
C	-0.754998	2.523429	0.447144
C	-4.663146	-0.830187	0.163890
C	-2.145351	3.002105	0.785632
H	4.853994	-1.339388	1.157064
H	3.327886	-2.120630	0.788944
H	4.464837	-1.748256	-0.514878
H	4.071722	1.998040	-0.311117
H	5.000176	0.697420	-1.068422
H	5.245191	1.089643	0.634882
H	2.372369	1.454450	1.489278
H	1.995468	-0.221263	1.900680
H	3.545826	0.473124	2.367183
H	0.707664	-1.561935	-1.921584
H	1.915055	-2.356959	-0.927277
H	-2.960308	-2.100536	-0.192691
H	-3.504685	-2.086334	1.479897
H	-0.003678	3.076716	1.007945
H	-0.540706	2.647572	-0.615634
H	-4.529100	-0.219296	-0.728535
H	-5.383985	-1.614347	-0.069238
H	-5.087108	-0.209200	0.953414
H	-2.372857	2.858181	1.841771
H	-2.216287	4.068460	0.570087
H	-2.906363	2.495257	0.191347

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	1.848545
S1	C11	1.793522
S2	C11	1.828301
S2	P4	2.081569
S3	P4	1.927919
P4	O5	1.602878
P4	O6	1.595375
O5	C12	1.444403
O6	C13	1.441549
C7	C9	1.526208
C7	C10	1.523867
C7	C8	1.520385
C8	H17	1.090803
C8	H16	1.092324
C8	H18	1.090491
C9	H21	1.091957
C9	H20	1.090340
C9	H19	1.091783
C10	H24	1.093132
C10	H22	1.090310
C10	H23	1.088734
C11	H26	1.089584
C11	H25	1.090058
C12	C14	1.508052
C12	H28	1.089480
C12	H27	1.092774
C13	C15	1.508902
C13	H30	1.091251
C13	H29	1.088626
C14	H33	1.090283
C14	H31	1.089761
C14	H32	1.090351
C15	H34	1.089909
C15	H35	1.090231
C15	H36	1.090509

Solvation input


CPCM Dielectric	-0.01863714Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18623390	Eh
Nuclear Repulsion	1734.60061816	Eh
Electronic Energy	-3776.78685206	Eh
One Electron Energy	-6265.09763227	Eh
Two Electron Energy	2488.31078021	Eh
Potential Energy	-4079.16912659	Eh
Kinetic Energy	2036.98289269	Eh
Virial Ratio	2.00255444
Dispersion correction	-0.018397322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.02873	-7.58772	0.44102
y	5.56140	-5.91398	-0.35258
z	8.12666	-7.09130	1.03536
μ [Debye]			2.99757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1862339	Eh
Final Single Point Energy	-2042.20463123
CPCM Dielectric	-0.01863714	Eh
Nuclear Repulsion	1734.60061816	Eh
Dispersion correction	-0.018397322	Eh

Report data

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