Terbufos_CONF229_octanol

Title:	Terbufos_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391470
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_CONF229_octanol
S	2.196346	-0.237155	-0.953837
S	0.026141	-0.872029	1.150512
S	-1.413779	-0.181229	-1.868023
P	-1.566163	-0.080062	0.051488
O	-2.767639	-0.888107	0.734491
O	-1.833539	1.381087	0.653500
C	3.723330	-0.226636	0.086725
C	4.515309	0.972152	-0.427542
C	3.393342	-0.041967	1.559877
C	4.514468	-1.508052	-0.133164
C	1.152729	-1.465783	-0.163740
C	-4.137230	-0.623060	0.361043
C	-1.306949	2.592288	0.089776
C	-4.956417	-1.848478	0.671608
C	0.124679	2.842479	0.492881
H	3.985453	1.911129	-0.260969
H	5.469904	1.032270	0.099326
H	4.735278	0.890406	-1.493837
H	2.863417	-0.899519	1.976789
H	2.788898	0.848600	1.731434
H	4.319678	0.064414	2.130200
H	3.957461	-2.395230	0.171150
H	4.794430	-1.629823	-1.179152
H	5.432711	-1.487735	0.459089
H	0.557496	-1.947714	-0.936715
H	1.750896	-2.244599	0.309586
H	-4.493962	0.242089	0.922532
H	-4.194564	-0.383542	-0.703831
H	-1.407888	2.563825	-0.997567
H	-1.960173	3.380278	0.462618
H	-4.623823	-2.708503	0.091011
H	-4.913983	-2.103450	1.730642
H	-5.999083	-1.656387	0.417880
H	0.421644	3.831027	0.140140
H	0.247426	2.823056	1.576121
H	0.805132	2.114055	0.051247

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	1.847853
S1	C11	1.795248
S2	P4	2.090573
S2	C11	1.830028
S3	P4	1.928206
P4	O6	1.602768
P4	O5	1.600929
O5	C12	1.444124
O6	C13	1.435998
C7	C8	1.526039
C7	C9	1.520911
C7	C10	1.521932
C8	H17	1.091996
C8	H18	1.091812
C8	H16	1.090950
C9	H21	1.093016
C9	H20	1.089905
C9	H19	1.090886
C10	H22	1.090848
C10	H23	1.089632
C10	H24	1.092862
C11	H25	1.088141
C11	H26	1.090136
C12	H28	1.092983
C12	C14	1.506376
C12	H27	1.091334
C13	C15	1.508194
C13	H30	1.089331
C13	H29	1.092389
C14	H33	1.090151
C14	H32	1.090121
C14	H31	1.089658
C15	H35	1.090345
C15	H34	1.090799
C15	H36	1.090256

Solvation input


CPCM Dielectric	-0.01702707Eh
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	-2042.19837242	Eh
Nuclear Repulsion	1700.12474162	Eh
Electronic Energy	-3742.32311404	Eh
One Electron Energy	-6195.89424831	Eh
Two Electron Energy	2453.57113426	Eh
Potential Energy	-4079.15848686	Eh
Kinetic Energy	2036.96011444	Eh
Virial Ratio	2.00257161
Dispersion correction	-0.017403289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76277	-14.29962	0.46315
y	3.87194	-3.50121	0.37072
z	5.82240	-4.79586	1.02654
μ [Debye]			3.01364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19837242	Eh
Final Single Point Energy	-2042.21577571
CPCM Dielectric	-0.01702707	Eh
Nuclear Repulsion	1700.12474162	Eh
Dispersion correction	-0.017403289	Eh

Report data

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