Terbufos_CONF342_octanol

Title:	Terbufos_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391377
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_CONF342_octanol
S	1.757706	-1.348327	-0.779258
S	0.873529	1.554223	-0.119634
S	-1.566828	0.098474	-2.012854
P	-1.041705	0.750356	-0.274948
O	-1.191011	-0.294059	0.929770
O	-1.800080	2.046327	0.279354
C	3.117137	-1.564281	0.448918
C	2.912617	-0.684594	1.673238
C	3.015540	-3.036940	0.837812
C	4.466960	-1.288829	-0.198491
C	1.782746	0.396535	-1.204431
C	-1.565139	-1.673351	0.779717
C	-3.231194	2.027451	0.464751
C	-3.045930	-1.858081	0.999855
C	-3.709706	3.449647	0.598853
H	3.020934	0.374783	1.440659
H	1.928253	-0.831958	2.118356
H	3.664947	-0.929581	2.427615
H	2.062182	-3.265969	1.317165
H	3.809700	-3.281958	1.546059
H	3.130534	-3.696267	-0.024570
H	4.569709	-0.250432	-0.517699
H	5.268278	-1.481351	0.519446
H	4.633281	-1.928304	-1.065624
H	2.800013	0.787211	-1.244796
H	1.367796	0.480856	-2.208200
H	-1.267555	-2.040337	-0.203045
H	-0.983908	-2.216977	1.524510
H	-3.707665	1.542500	-0.390870
H	-3.468159	1.449858	1.360661
H	-3.288587	-2.920098	0.939238
H	-3.356207	-1.502256	1.982930
H	-3.631779	-1.341006	0.238964
H	-3.501342	4.028691	-0.301125
H	-4.789081	3.448436	0.753822
H	-3.251553	3.950596	1.452135

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	1.844751
S1	C11	1.796091
S2	C11	1.828579
S2	P4	2.082894
S3	P4	1.928995
P4	O6	1.600601
P4	O5	1.601387
O5	C12	1.436988
O6	C13	1.443196
C7	C10	1.522181
C7	C9	1.526527
C7	C8	1.521393
C8	H16	1.090002
C8	H18	1.093208
C8	H17	1.090330
C9	H20	1.091942
C9	H19	1.091387
C9	H21	1.091622
C10	H22	1.091201
C10	H23	1.092982
C10	H24	1.090188
C11	H25	1.090454
C11	H26	1.089424
C12	H27	1.090438
C12	C14	1.508419
C12	H28	1.089989
C13	C15	1.506519
C13	H29	1.092835
C13	H30	1.091980
C14	H32	1.090559
C14	H31	1.091071
C14	H33	1.090661
C15	H35	1.090444
C15	H36	1.090387
C15	H34	1.090260

Solvation input


CPCM Dielectric	-0.01739552Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19940277	Eh
Nuclear Repulsion	1718.49905049	Eh
Electronic Energy	-3760.69845326	Eh
One Electron Energy	-6232.58446601	Eh
Two Electron Energy	2471.88601275	Eh
Potential Energy	-4079.16069137	Eh
Kinetic Energy	2036.96128860	Eh
Virial Ratio	2.00257153
Dispersion correction	-0.017940565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29494	-4.92596	0.36897
y	-9.71429	9.17824	-0.53606
z	12.45677	-11.05404	1.40273
μ [Debye]			3.93046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19940277	Eh
Final Single Point Energy	-2042.21734334
CPCM Dielectric	-0.01739552	Eh
Nuclear Repulsion	1718.49905049	Eh
Dispersion correction	-0.017940565	Eh

Report data

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