Terbufos_CONF430_octanol

Title:	Terbufos_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391329
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_CONF430_octanol
S	1.778989	-0.838714	1.361976
S	0.806357	0.905070	-1.027724
S	-2.257271	0.860741	-2.244849
P	-1.227879	0.912697	-0.620244
O	-1.489705	-0.267673	0.432726
O	-1.397418	2.193358	0.320317
C	3.123839	-1.643866	0.383160
C	3.678534	-2.708753	1.325525
C	2.546571	-2.306797	-0.861755
C	4.216822	-0.653929	0.013709
C	1.558469	0.788155	0.644827
C	-1.521427	-1.638650	-0.004437
C	-2.660038	2.871320	0.491447
C	-1.752837	-2.514275	1.197839
C	-3.645734	2.084482	1.318494
H	2.902771	-3.399969	1.661491
H	4.435212	-3.298349	0.803660
H	4.144948	-2.267515	2.207035
H	2.090599	-1.583441	-1.536604
H	1.791121	-3.049279	-0.601954
H	3.340823	-2.818571	-1.411771
H	3.885182	0.081206	-0.720965
H	4.598461	-0.120716	0.885848
H	5.052714	-1.193622	-0.437413
H	0.958194	1.359232	1.352156
H	2.507980	1.316020	0.561036
H	-2.321125	-1.761453	-0.738277
H	-0.573492	-1.888680	-0.487032
H	-2.400904	3.807074	0.984928
H	-3.073333	3.113035	-0.489963
H	-0.946779	-2.417068	1.924539
H	-2.699170	-2.283315	1.687940
H	-1.791301	-3.555439	0.875720
H	-4.519077	2.709915	1.509160
H	-3.992515	1.187117	0.805661
H	-3.224578	1.797873	2.282229

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	1.791545
S1	C7	1.847964
S2	C11	1.837599
S2	P4	2.074660
S3	P4	1.923977
P4	O6	1.597965
P4	O5	1.603300
O5	C12	1.439339
O6	C13	1.443304
C7	C9	1.523985
C7	C8	1.526343
C7	C10	1.520224
C8	H17	1.092029
C8	H18	1.090547
C8	H16	1.091999
C9	H19	1.089300
C9	H20	1.090633
C9	H21	1.093282
C10	H24	1.092472
C10	H22	1.090942
C10	H23	1.091142
C11	H25	1.089391
C11	H26	1.089602
C12	H28	1.092700
C12	H27	1.092300
C12	C14	1.505237
C13	H29	1.089178
C13	H30	1.091973
C13	C15	1.508217
C14	H31	1.089620
C14	H32	1.090453
C14	H33	1.090533
C15	H36	1.090093
C15	H34	1.090985
C15	H35	1.090192

Solvation input


CPCM Dielectric	-0.01663270Eh
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	-2042.20011821	Eh
Nuclear Repulsion	1716.49792652	Eh
Electronic Energy	-3758.69804473	Eh
One Electron Energy	-6228.16892977	Eh
Two Electron Energy	2469.47088505	Eh
Potential Energy	-4079.16086250	Eh
Kinetic Energy	2036.96074429	Eh
Virial Ratio	2.00257215
Dispersion correction	-0.018556935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.37846	-9.41712	0.96135
y	-14.56780	14.11631	-0.45149
z	11.24939	-9.90641	1.34298
μ [Debye]			4.35206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20011821	Eh
Final Single Point Energy	-2042.21867515
CPCM Dielectric	-0.0166327	Eh
Nuclear Repulsion	1716.49792652	Eh
Dispersion correction	-0.018556935	Eh

Report data

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