Terbufos_CONF419_octanol

Title:	Terbufos_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391333
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_CONF419_octanol
S	2.748166	-1.386694	-1.009669
S	0.043348	-1.013904	0.255855
S	-2.114772	0.503570	-1.894997
P	-1.455860	0.388713	-0.086241
O	-2.520550	0.009426	1.048433
O	-0.785010	1.715603	0.506626
C	3.651340	-0.593607	0.399054
C	5.124183	-0.750747	0.031944
C	3.299724	0.878621	0.532505
C	3.356139	-1.343094	1.692551
C	1.171900	-0.542782	-1.111816
C	-3.698358	-0.780827	0.792365
C	-1.239857	3.035286	0.142926
C	-3.389809	-2.249644	0.651764
C	-2.591493	3.371507	0.722290
H	5.396066	-1.795746	-0.129364
H	5.376377	-0.192066	-0.869599
H	5.746896	-0.375553	0.847000
H	3.471323	1.427004	-0.394962
H	3.931948	1.326606	1.303006
H	2.264610	1.034225	0.840144
H	3.953819	-0.927644	2.508528
H	2.307544	-1.263730	1.978644
H	3.603273	-2.401586	1.605403
H	1.298743	0.538510	-1.137884
H	0.723043	-0.852809	-2.055503
H	-4.343308	-0.599262	1.651488
H	-4.205791	-0.397424	-0.094996
H	-0.473395	3.704326	0.532502
H	-1.244419	3.127063	-0.945321
H	-2.797123	-2.461818	-0.238364
H	-2.860436	-2.634475	1.523633
H	-4.327433	-2.800181	0.561598
H	-2.813609	4.418257	0.509160
H	-3.390042	2.772476	0.282839
H	-2.610061	3.241536	1.804473

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	1.851813
S1	C11	1.790876
S2	C11	1.834696
S2	P4	2.081343
S3	P4	1.928459
P4	O5	1.601533
P4	O6	1.600677
O5	C12	1.441285
O6	C13	1.442472
C7	C9	1.519506
C7	C8	1.526017
C7	C10	1.523814
C8	H16	1.091771
C8	H17	1.090186
C8	H18	1.092181
C9	H20	1.092735
C9	H21	1.091016
C9	H19	1.091039
C10	H24	1.090447
C10	H22	1.093453
C10	H23	1.089816
C11	H25	1.089018
C11	H26	1.090016
C12	C14	1.507446
C12	H27	1.089504
C12	H28	1.091740
C13	H30	1.092120
C13	C15	1.508518
C13	H29	1.089426
C14	H32	1.090177
C14	H31	1.090240
C14	H33	1.091036
C15	H34	1.091075
C15	H36	1.090118
C15	H35	1.090704

Solvation input


CPCM Dielectric	-0.01548464Eh
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	-2042.19874710	Eh
Nuclear Repulsion	1690.08364763	Eh
Electronic Energy	-3732.28239473	Eh
One Electron Energy	-6175.36632967	Eh
Two Electron Energy	2443.08393493	Eh
Potential Energy	-4079.15990769	Eh
Kinetic Energy	2036.96116060	Eh
Virial Ratio	2.00257127
Dispersion correction	-0.017358175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61422	-9.61331	0.00091
y	4.57514	-3.55732	1.01782
z	10.04308	-8.93921	1.10388
μ [Debye]			3.81651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1987471	Eh
Final Single Point Energy	-2042.21610527
CPCM Dielectric	-0.01548464	Eh
Nuclear Repulsion	1690.08364763	Eh
Dispersion correction	-0.017358175	Eh

Report data

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