Terbufos_CONF611_octanol

Title:	Terbufos_CONF611_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391229
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_CONF611_octanol
S	1.854982	-1.182666	-0.819457
S	0.624601	1.371766	0.420970
S	-1.336097	1.064587	-2.368057
P	-1.205075	0.881189	-0.457107
O	-1.598586	-0.605621	-0.017751
O	-2.093785	1.857089	0.452114
C	3.208134	-1.589134	0.367978
C	2.975279	-0.941897	1.724606
C	3.142497	-3.108487	0.492422
C	4.553395	-1.168845	-0.208066
C	1.765537	0.609941	-0.790731
C	-1.666567	-1.012261	1.363140
C	-3.486513	2.070100	0.134267
C	-1.285259	-2.466739	1.454857
C	-4.154082	2.671984	1.341836
H	3.739288	-1.285360	2.426791
H	3.048188	0.145527	1.683001
H	1.999990	-1.202996	2.136056
H	3.267003	-3.603950	-0.472484
H	2.196407	-3.438498	0.924766
H	3.945598	-3.457290	1.145087
H	4.619235	-0.089577	-0.357022
H	5.356754	-1.447258	0.478839
H	4.748239	-1.653627	-1.165221
H	2.739947	1.052288	-0.580719
H	1.472695	0.947250	-1.785271
H	-0.995333	-0.407067	1.977927
H	-2.685589	-0.846946	1.718363
H	-3.548596	2.738728	-0.726403
H	-3.964162	1.125820	-0.138281
H	-1.368467	-2.795634	2.491221
H	-1.941399	-3.095340	0.851859
H	-0.256649	-2.624223	1.128905
H	-4.121473	1.994903	2.195904
H	-3.691220	3.617568	1.625904
H	-5.200922	2.869836	1.109817

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	1.795067
S1	C7	1.845600
S2	C11	1.830391
S2	P4	2.087917
S3	P4	1.924196
P4	O5	1.599528
P4	O6	1.602769
O5	C12	1.441124
O6	C13	1.444331
C7	C9	1.525853
C7	C10	1.522563
C7	C8	1.521045
C8	H18	1.090253
C8	H17	1.090659
C8	H16	1.093042
C9	H20	1.091290
C9	H21	1.092065
C9	H19	1.091801
C10	H22	1.091486
C10	H24	1.090469
C10	H23	1.093041
C11	H26	1.090249
C11	H25	1.090528
C12	C14	1.506424
C12	H28	1.091750
C12	H27	1.093059
C13	H29	1.091637
C13	H30	1.092747
C13	C15	1.505369
C14	H31	1.090480
C14	H32	1.090535
C14	H33	1.090451
C15	H36	1.090345
C15	H34	1.090383
C15	H35	1.090443

Solvation input


CPCM Dielectric	-0.02128938Eh
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	-2042.20076133	Eh
Nuclear Repulsion	1707.17131844	Eh
Electronic Energy	-3749.37207977	Eh
One Electron Energy	-6209.66416506	Eh
Two Electron Energy	2460.29208529	Eh
Potential Energy	-4079.15233347	Eh
Kinetic Energy	2036.95157214	Eh
Virial Ratio	2.00257698
Dispersion correction	-0.018131374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09515	-8.70249	0.39266
y	-12.63737	12.24731	-0.39006
z	16.68434	-14.33197	2.35237
μ [Debye]			6.14252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20076133	Eh
Final Single Point Energy	-2042.2188927
CPCM Dielectric	-0.02128938	Eh
Nuclear Repulsion	1707.17131844	Eh
Dispersion correction	-0.018131374	Eh

Report data

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