Terbufos_CONF499_octanol

Title:	Terbufos_CONF499_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391299
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_CONF499_octanol
S	3.026711	-0.174081	1.016875
S	0.037954	-0.043423	1.306143
S	-0.826163	0.719962	-1.901522
P	-1.418643	0.495335	-0.075790
O	-2.531632	-0.630064	0.167885
O	-2.114359	1.761394	0.601233
C	3.241105	-1.297527	-0.435179
C	2.015719	-2.172717	-0.651739
C	3.555587	-0.490491	-1.687821
C	4.443140	-2.154976	-0.048241
C	1.545200	0.762971	0.634619
C	-2.374946	-1.970238	-0.333087
C	-3.161657	2.497761	-0.067547
C	-3.723881	-2.641311	-0.318562
C	-3.046668	3.950621	0.313224
H	1.141988	-1.592191	-0.950107
H	2.218124	-2.887128	-1.454192
H	1.758502	-2.738573	0.243801
H	2.709403	0.118451	-2.009776
H	3.792878	-1.168076	-2.511617
H	4.411559	0.168046	-1.538734
H	4.668313	-2.853075	-0.857066
H	5.337022	-1.551966	0.122635
H	4.251160	-2.741476	0.851686
H	1.643628	1.742751	1.098198
H	1.427108	0.907872	-0.439588
H	-1.967730	-1.940823	-1.346498
H	-1.663437	-2.503908	0.301300
H	-3.074513	2.377094	-1.149908
H	-4.120968	2.080310	0.242515
H	-4.420146	-2.152822	-1.000691
H	-3.610809	-3.676931	-0.639490
H	-4.159216	-2.647803	0.681039
H	-3.858249	4.508023	-0.155449
H	-3.124878	4.092364	1.391499
H	-2.104324	4.379396	-0.028688

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	1.848393
S1	C11	1.794174
S2	C11	1.836575
S2	P4	2.078864
S3	P4	1.932560
P4	O5	1.601451
P4	O6	1.595395
O5	C12	1.439302
O6	C13	1.444416
C7	C9	1.522931
C7	C10	1.526377
C7	C8	1.521324
C8	H17	1.093289
C8	H16	1.090614
C8	H18	1.090113
C9	H20	1.092734
C9	H19	1.091097
C9	H21	1.090223
C10	H24	1.091195
C10	H23	1.091716
C10	H22	1.091899
C11	H26	1.090350
C11	H25	1.088376
C12	C14	1.506710
C12	H27	1.092562
C12	H28	1.092472
C13	H30	1.091183
C13	H29	1.092547
C13	C15	1.506324
C14	H33	1.090303
C14	H31	1.090278
C14	H32	1.090087
C15	H35	1.090360
C15	H36	1.090305
C15	H34	1.090420

Solvation input


CPCM Dielectric	-0.01503673Eh
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	-2042.20064345	Eh
Nuclear Repulsion	1680.06848645	Eh
Electronic Energy	-3722.26912990	Eh
One Electron Energy	-6155.30989930	Eh
Two Electron Energy	2433.04076940	Eh
Potential Energy	-4079.15646728	Eh
Kinetic Energy	2036.95582383	Eh
Virial Ratio	2.00257483
Dispersion correction	-0.016994268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30587	-3.90714	-0.60126
y	-7.96778	7.46405	-0.50373
z	-7.41711	7.01194	-0.40517
μ [Debye]			2.24403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20064345	Eh
Final Single Point Energy	-2042.21763772
CPCM Dielectric	-0.01503673	Eh
Nuclear Repulsion	1680.06848645	Eh
Dispersion correction	-0.016994268	Eh

Report data

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