Terbufos_CONF296_octanol

Title:	Terbufos_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391412
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_CONF296_octanol
S	1.910945	-1.007083	1.282822
S	0.417079	0.729574	-0.825228
S	-2.686816	0.778925	-1.821688
P	-1.580770	0.601264	-0.256731
O	-1.768975	-0.696871	0.650364
O	-1.772043	1.665968	0.922812
C	3.347668	-1.383618	0.181498
C	4.118799	-2.457041	0.945519
C	2.867854	-1.941278	-1.152314
C	4.226932	-0.161108	-0.028479
C	1.314742	0.605226	0.772604
C	-2.182203	-1.966357	0.110635
C	-1.677913	3.079590	0.650896
C	-1.091922	-2.660992	-0.667270
C	-3.047392	3.708699	0.612846
H	4.511495	-2.079442	1.890371
H	3.499491	-3.330355	1.159463
H	4.964204	-2.797070	0.343739
H	2.257681	-2.834474	-1.014914
H	3.727169	-2.215784	-1.769722
H	2.278271	-1.216845	-1.713034
H	5.135977	-0.456190	-0.557673
H	3.742348	0.602023	-0.639198
H	4.526509	0.293599	0.916710
H	0.667463	0.958348	1.575277
H	2.130731	1.322956	0.704335
H	-2.467831	-2.552403	0.983139
H	-3.074425	-1.824304	-0.502698
H	-1.074411	3.498459	1.455844
H	-1.140308	3.258800	-0.283787
H	-0.847544	-2.138693	-1.592439
H	-0.182612	-2.760353	-0.075476
H	-1.437622	-3.660521	-0.934801
H	-2.942678	4.784671	0.466041
H	-3.646547	3.314334	-0.207459
H	-3.586734	3.550236	1.546955

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	1.793132
S1	C7	1.849018
S2	C11	1.836935
S2	P4	2.081118
S3	P4	1.924576
P4	O5	1.594803
P4	O6	1.600469
O5	C12	1.440021
O6	C13	1.442611
C7	C9	1.523240
C7	C8	1.526633
C7	C10	1.520436
C8	H18	1.092002
C8	H16	1.090659
C8	H17	1.091784
C9	H21	1.089412
C9	H19	1.090408
C9	H20	1.093146
C10	H22	1.092466
C10	H23	1.090948
C10	H24	1.090819
C11	H25	1.089931
C11	H26	1.088869
C12	H27	1.089172
C12	C14	1.508763
C12	H28	1.091978
C13	H29	1.089774
C13	H30	1.093054
C13	C15	1.507547
C14	H31	1.090163
C14	H33	1.090935
C14	H32	1.089467
C15	H34	1.090978
C15	H35	1.089684
C15	H36	1.090211

Solvation input


CPCM Dielectric	-0.01750061Eh
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	-2042.19870053	Eh
Nuclear Repulsion	1708.94238996	Eh
Electronic Energy	-3751.14109049	Eh
One Electron Energy	-6213.01505726	Eh
Two Electron Energy	2461.87396677	Eh
Potential Energy	-4079.15777188	Eh
Kinetic Energy	2036.95907135	Eh
Virial Ratio	2.00257228
Dispersion correction	-0.018598702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70445	-16.01971	1.68475
y	-6.80338	6.90945	0.10607
z	2.43025	-1.68783	0.74242
μ [Debye]			4.68740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19870053	Eh
Final Single Point Energy	-2042.21729923
CPCM Dielectric	-0.01750061	Eh
Nuclear Repulsion	1708.94238996	Eh
Dispersion correction	-0.018598702	Eh

Report data

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