Terbufos_CONF298_octanol

Title:	Terbufos_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391411
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_CONF298_octanol
S	1.842406	-0.407557	1.283266
S	0.282774	0.576044	-1.220940
S	-2.895898	0.106318	-1.769148
P	-1.603843	0.382383	-0.368301
O	-1.478177	-0.722188	0.778531
O	-1.826159	1.619805	0.618004
C	3.343970	-1.106657	0.474680
C	3.026211	-1.659987	-0.906823
C	4.452867	-0.067279	0.396501
C	3.756313	-2.239992	1.411221
C	1.343393	0.953876	0.227483
C	-1.274810	-2.108337	0.440047
C	-2.407919	2.866166	0.195423
C	-2.561277	-2.883269	0.578060
C	-1.449450	3.728909	-0.587830
H	2.213986	-2.386600	-0.873499
H	2.748588	-0.875590	-1.611608
H	3.908970	-2.160314	-1.313432
H	4.200369	0.760849	-0.267904
H	5.360905	-0.526951	-0.002128
H	4.689071	0.345163	1.377967
H	3.987209	-1.876750	2.414358
H	2.979222	-3.002274	1.495469
H	4.653730	-2.725255	1.021900
H	0.826457	1.677456	0.857205
H	2.209846	1.473937	-0.183123
H	-0.867099	-2.204342	-0.569865
H	-0.513573	-2.472786	1.128469
H	-3.315266	2.666748	-0.378852
H	-2.701093	3.358394	1.121806
H	-3.317018	-2.536383	-0.126784
H	-2.367884	-3.937106	0.372520
H	-2.966054	-2.810174	1.588164
H	-0.520070	3.897989	-0.042540
H	-1.209267	3.302427	-1.561284
H	-1.915669	4.700199	-0.759276

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	1.793653
S1	C7	1.843162
S2	C11	1.834557
S2	P4	2.079380
S3	P4	1.925614
P4	O6	1.597947
P4	O5	1.597214
O5	C12	1.441298
O6	C13	1.438901
C7	C8	1.521741
C7	C10	1.526953
C7	C9	1.521864
C8	H17	1.090447
C8	H16	1.090315
C8	H18	1.093125
C9	H21	1.090494
C9	H19	1.091323
C9	H20	1.093040
C10	H24	1.091974
C10	H22	1.091578
C10	H23	1.091807
C11	H26	1.090780
C11	H25	1.089652
C12	H28	1.089142
C12	C14	1.508166
C12	H27	1.093329
C13	H30	1.089231
C13	C15	1.508799
C13	H29	1.092171
C14	H33	1.090641
C14	H32	1.090972
C14	H31	1.090082
C15	H34	1.090723
C15	H35	1.089581
C15	H36	1.090944

Solvation input


CPCM Dielectric	-0.01828720Eh
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	-2042.20011444	Eh
Nuclear Repulsion	1715.01374234	Eh
Electronic Energy	-3757.21385678	Eh
One Electron Energy	-6225.18212761	Eh
Two Electron Energy	2467.96827082	Eh
Potential Energy	-4079.15805073	Eh
Kinetic Energy	2036.95793629	Eh
Virial Ratio	2.00257353
Dispersion correction	-0.018344443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03559	-17.11404	1.92155
y	-5.30004	5.65653	0.35649
z	4.72330	-4.15611	0.56719
μ [Debye]			5.17251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20011444	Eh
Final Single Point Energy	-2042.21845889
CPCM Dielectric	-0.0182872	Eh
Nuclear Repulsion	1715.01374234	Eh
Dispersion correction	-0.018344443	Eh

Report data

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