Terbufos_CONF507_octanol

Title:	Terbufos_CONF507_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391293
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_CONF507_octanol
S	2.718120	-1.506559	0.802842
S	-0.036307	-0.408781	1.304689
S	-0.979387	0.183484	-1.923415
P	-1.487182	0.190462	-0.058164
O	-2.739809	-0.712141	0.335100
O	-1.932079	1.607896	0.542503
C	3.444109	-0.230580	-0.320123
C	3.402547	-0.712405	-1.764066
C	2.735805	1.108837	-0.180600
C	4.890281	-0.118094	0.154070
C	0.988541	-1.578201	0.331063
C	-3.969223	-0.679866	-0.422943
C	-1.116693	2.781792	0.376528
C	-4.326203	-2.080021	-0.848165
C	-1.923087	3.981704	0.801213
H	2.382081	-0.804051	-2.139465
H	3.914460	0.007281	-2.407903
H	3.895685	-1.677804	-1.881346
H	3.263716	1.860569	-0.773443
H	2.713088	1.451850	0.853815
H	1.710927	1.069800	-0.550969
H	5.421577	-1.067994	0.069410
H	5.420335	0.610429	-0.462806
H	4.954409	0.217323	1.190542
H	0.849914	-1.376737	-0.731447
H	0.634964	-2.588115	0.530475
H	-4.732861	-0.253946	0.228868
H	-3.870486	-0.026410	-1.292520
H	-0.215031	2.681026	0.986141
H	-0.809883	2.871170	-0.668342
H	-5.287529	-2.067401	-1.362667
H	-3.582917	-2.489574	-1.532786
H	-4.416125	-2.747844	0.009331
H	-2.243241	3.905050	1.840825
H	-1.307538	4.876483	0.706835
H	-2.803858	4.112946	0.172031

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	1.848305
S1	C11	1.794199
S2	C11	1.834613
S2	P4	2.078821
S3	P4	1.933149
P4	O6	1.602452
P4	O5	1.593243
O5	C12	1.444690
O6	C13	1.438900
C7	C9	1.521578
C7	C10	1.526082
C7	C8	1.522778
C8	H18	1.090383
C8	H16	1.091180
C8	H17	1.092945
C9	H20	1.090041
C9	H19	1.093277
C9	H21	1.090446
C10	H24	1.091280
C10	H23	1.091897
C10	H22	1.091674
C11	H26	1.088443
C11	H25	1.090290
C12	C14	1.506215
C12	H27	1.090600
C12	H28	1.092208
C13	H30	1.092645
C13	C15	1.506790
C13	H29	1.093058
C14	H33	1.090584
C14	H32	1.090373
C14	H31	1.090422
C15	H35	1.090155
C15	H34	1.090490
C15	H36	1.090345

Solvation input


CPCM Dielectric	-0.01503704Eh
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	-2042.20019603	Eh
Nuclear Repulsion	1686.57489258	Eh
Electronic Energy	-3728.77508861	Eh
One Electron Energy	-6168.31424593	Eh
Two Electron Energy	2439.53915732	Eh
Potential Energy	-4079.16136968	Eh
Kinetic Energy	2036.96117365	Eh
Virial Ratio	2.00257198
Dispersion correction	-0.017343577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43561	-7.71150	-0.27590
y	7.72983	-6.89991	0.82992
z	-5.95375	5.71723	-0.23652
μ [Debye]			2.30286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20019603	Eh
Final Single Point Energy	-2042.21753961
CPCM Dielectric	-0.01503704	Eh
Nuclear Repulsion	1686.57489258	Eh
Dispersion correction	-0.017343577	Eh

Report data

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