Terbufos_CONF631_octanol

Title:	Terbufos_CONF631_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391218
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_CONF631_octanol
S	2.638671	-1.651981	0.431696
S	0.225661	-0.652455	-1.061215
S	-2.602492	0.797557	-2.017034
P	-1.604502	0.146932	-0.503030
O	-2.237955	-1.050979	0.342957
O	-1.336452	1.225696	0.657719
C	3.580685	-0.066563	0.562850
C	3.506553	0.725504	-0.735461
C	3.096110	0.769216	1.737742
C	5.015804	-0.527643	0.808626
C	0.904924	-1.207436	0.556830
C	-3.508571	-0.879553	1.013927
C	-1.212738	2.634317	0.388804
C	-4.459917	-1.962143	0.575288
C	0.065128	2.994139	-0.329645
H	3.869502	0.140878	-1.581754
H	2.490181	1.046924	-0.961126
H	4.126492	1.622791	-0.657272
H	3.752408	1.634195	1.861434
H	3.108038	0.205055	2.671117
H	2.088617	1.158544	1.584779
H	5.111929	-1.080352	1.744307
H	5.387553	-1.159582	-0.000620
H	5.670628	0.344346	0.868213
H	0.381588	-2.113340	0.859181
H	0.736898	-0.449284	1.319531
H	-3.312138	-0.933966	2.085123
H	-3.931946	0.105952	0.805067
H	-2.084013	2.969303	-0.177441
H	-1.249404	3.107088	1.369446
H	-5.393993	-1.867106	1.130261
H	-4.689959	-1.882020	-0.487593
H	-4.055645	-2.956247	0.771107
H	0.946136	2.652463	0.214269
H	0.097729	2.587441	-1.340490
H	0.126320	4.080323	-0.411208

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	1.848822
S1	C11	1.794201
S2	P4	2.073665
S2	C11	1.840509
S3	P4	1.926527
P4	O6	1.607147
P4	O5	1.597482
O5	C12	1.447084
O6	C13	1.439387
C7	C10	1.527274
C7	C8	1.522655
C7	C9	1.521089
C8	H18	1.093418
C8	H17	1.089609
C8	H16	1.090748
C9	H20	1.090692
C9	H19	1.092802
C9	H21	1.090879
C10	H22	1.090975
C10	H23	1.091981
C10	H24	1.092113
C11	H25	1.089017
C11	H26	1.088458
C12	H27	1.090416
C12	H28	1.092744
C12	C14	1.506474
C13	H29	1.091773
C13	H30	1.089273
C13	C15	1.509497
C14	H33	1.090882
C14	H32	1.090438
C14	H31	1.090653
C15	H35	1.090080
C15	H36	1.090960
C15	H34	1.090303

Solvation input


CPCM Dielectric	-0.01854779Eh
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	-2042.19985970	Eh
Nuclear Repulsion	1692.63772370	Eh
Electronic Energy	-3734.83758340	Eh
One Electron Energy	-6180.02920744	Eh
Two Electron Energy	2445.19162404	Eh
Potential Energy	-4079.13748719	Eh
Kinetic Energy	2036.93762749	Eh
Virial Ratio	2.00258340
Dispersion correction	-0.018460248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.81835	-13.26248	0.55587
y	8.68171	-7.57365	1.10806
z	12.63420	-10.33989	2.29431
μ [Debye]			6.62851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1998597	Eh
Final Single Point Energy	-2042.21831995
CPCM Dielectric	-0.01854779	Eh
Nuclear Repulsion	1692.6377237	Eh
Dispersion correction	-0.018460248	Eh

Report data

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