Terbufos_CONF467_octanol

Title:	Terbufos_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391309
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_CONF467_octanol
S	2.830024	-1.473346	0.414976
S	-0.125777	-1.187257	1.132887
S	-1.166313	0.058940	-1.877459
P	-1.374826	0.076080	0.043002
O	-2.830237	-0.289236	0.603057
O	-1.124833	1.469495	0.780065
C	3.300521	0.121672	-0.384169
C	2.363349	1.250345	0.017630
C	4.707494	0.385753	0.145146
C	3.332233	-0.035768	-1.898583
C	1.129501	-1.758059	-0.080206
C	-3.508857	-1.487712	0.179527
C	-1.773075	2.684614	0.345323
C	-4.566477	-1.172549	-0.848095
C	-0.964588	3.853948	0.842832
H	2.256354	1.330611	1.099315
H	2.759048	2.199477	-0.353741
H	1.374731	1.127619	-0.422812
H	5.097314	1.303064	-0.300926
H	5.397676	-0.420838	-0.109248
H	4.717967	0.513955	1.228756
H	3.663353	0.897340	-2.361599
H	4.018361	-0.825152	-2.207088
H	2.347322	-0.262799	-2.310248
H	0.903747	-1.330154	-1.057764
H	0.997350	-2.835353	-0.162832
H	-2.793365	-2.218673	-0.207209
H	-3.950204	-1.912527	1.080667
H	-1.840786	2.697819	-0.745014
H	-2.787236	2.705569	0.748669
H	-5.290679	-0.451568	-0.467766
H	-4.129444	-0.778663	-1.764960
H	-5.105865	-2.086797	-1.098356
H	0.046213	3.843475	0.433111
H	-1.445043	4.780221	0.526266
H	-0.900700	3.867141	1.931144

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	1.845016
S1	C11	1.793891
S2	P4	2.084225
S2	C11	1.836609
S3	P4	1.931823
P4	O6	1.596046
P4	O5	1.601667
O5	C12	1.440919
O6	C13	1.444207
C7	C8	1.521064
C7	C9	1.526265
C7	C10	1.522906
C8	H16	1.089923
C8	H17	1.093319
C8	H18	1.089227
C9	H21	1.091218
C9	H19	1.091970
C9	H20	1.091630
C10	H23	1.090447
C10	H24	1.091357
C10	H22	1.093030
C11	H26	1.088510
C11	H25	1.090728
C12	H27	1.093525
C12	H28	1.089637
C12	C14	1.507944
C13	H30	1.091627
C13	H29	1.092517
C13	C15	1.506157
C14	H32	1.089397
C14	H31	1.090382
C14	H33	1.090605
C15	H34	1.090734
C15	H36	1.090265
C15	H35	1.090428

Solvation input


CPCM Dielectric	-0.01514180Eh
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	-2042.19838610	Eh
Nuclear Repulsion	1703.16848017	Eh
Electronic Energy	-3745.36686627	Eh
One Electron Energy	-6201.66553160	Eh
Two Electron Energy	2456.29866533	Eh
Potential Energy	-4079.15677583	Eh
Kinetic Energy	2036.95838972	Eh
Virial Ratio	2.00257246
Dispersion correction	-0.018191566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31953	-6.95710	-0.63757
y	11.66352	-11.12417	0.53935
z	-5.22542	5.06695	-0.15847
μ [Debye]			2.16055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1983861	Eh
Final Single Point Energy	-2042.21657767
CPCM Dielectric	-0.0151418	Eh
Nuclear Repulsion	1703.16848017	Eh
Dispersion correction	-0.018191566	Eh

Report data

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