Terbufos_CONF270_octanol

Title:	Terbufos_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391431
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_CONF270_octanol
S	2.690447	-1.412139	0.874090
S	0.041034	-0.077445	1.354911
S	-1.082152	0.390984	-1.828690
P	-1.536525	0.264234	0.046235
O	-2.559834	-0.898428	0.435208
O	-2.230888	1.550761	0.697241
C	3.433612	-0.345629	-0.437625
C	2.795799	1.035398	-0.465698
C	4.900515	-0.239972	-0.032060
C	3.314235	-1.023153	-1.795304
C	0.939428	-1.421457	0.484183
C	-3.776894	-1.113188	-0.310006
C	-1.990808	2.895517	0.239056
C	-3.951937	-2.590406	-0.538145
C	-0.666095	3.442548	0.708318
H	2.846462	1.524503	0.506846
H	3.326497	1.663358	-1.186381
H	1.751516	1.000601	-0.776976
H	5.436419	0.364003	-0.767223
H	5.386429	-1.216654	0.006676
H	5.020560	0.239717	0.940479
H	2.276288	-1.132648	-2.113173
H	3.817514	-0.419726	-2.555189
H	3.774027	-2.011630	-1.792884
H	0.770092	-1.332094	-0.589432
H	0.531047	-2.376065	0.810559
H	-4.597937	-0.699023	0.275220
H	-3.740736	-0.581348	-1.262963
H	-2.063894	2.926042	-0.849539
H	-2.816398	3.477316	0.645645
H	-4.887794	-2.764317	-1.069183
H	-3.141830	-2.996423	-1.143725
H	-3.995756	-3.140512	0.401934
H	-0.595775	4.490950	0.415186
H	-0.570897	3.393506	1.792979
H	0.179045	2.920024	0.259469

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	1.793929
S1	C7	1.846709
S2	P4	2.077997
S2	C11	1.836205
S3	P4	1.933356
P4	O6	1.600344
P4	O5	1.596948
O5	C12	1.443157
O6	C13	1.440812
C7	C9	1.525598
C7	C8	1.521456
C7	C10	1.522032
C8	H17	1.093324
C8	H18	1.090244
C8	H16	1.089785
C9	H21	1.091029
C9	H19	1.091991
C9	H20	1.091568
C10	H23	1.093087
C10	H24	1.090184
C10	H22	1.091038
C11	H26	1.088381
C11	H25	1.090555
C12	H27	1.090015
C12	H28	1.091920
C12	C14	1.504945
C13	H30	1.088762
C13	H29	1.091473
C13	C15	1.508083
C14	H31	1.089988
C14	H32	1.089885
C14	H33	1.090085
C15	H36	1.090302
C15	H35	1.089935
C15	H34	1.090879

Solvation input


CPCM Dielectric	-0.01506627Eh
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	-2042.19956734	Eh
Nuclear Repulsion	1697.68717520	Eh
Electronic Energy	-3739.88674254	Eh
One Electron Energy	-6190.63433788	Eh
Two Electron Energy	2450.74759534	Eh
Potential Energy	-4079.17335677	Eh
Kinetic Energy	2036.97378943	Eh
Virial Ratio	2.00256546
Dispersion correction	-0.017844355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58728	-10.11197	-0.52469
y	3.29062	-2.73426	0.55636
z	-7.49103	7.08949	-0.40154
μ [Debye]			2.19549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19956734	Eh
Final Single Point Energy	-2042.2174117
CPCM Dielectric	-0.01506627	Eh
Nuclear Repulsion	1697.6871752	Eh
Dispersion correction	-0.017844355	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License