Terbufos_CONF150_octanol

Title:	Terbufos_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391518
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_CONF150_octanol
S	2.165226	0.161919	-0.890355
S	0.115752	-1.611555	0.617707
S	-1.619877	-0.121855	-1.931349
P	-1.419644	-0.342239	-0.025359
O	-2.594884	-1.074792	0.769742
O	-1.279046	1.019223	0.807976
C	3.630285	0.032185	0.224918
C	4.261899	1.420017	0.156847
C	3.218953	-0.286290	1.654433
C	4.604734	-1.011775	-0.302361
C	1.326122	-1.418871	-0.735290
C	-3.987431	-0.890198	0.446887
C	-0.693705	2.225329	0.284497
C	-4.519042	0.468339	0.834478
C	-1.759822	3.255996	0.011102
H	5.170534	1.437411	0.762267
H	4.542434	1.691377	-0.862809
H	3.591624	2.189897	0.542488
H	2.799258	-1.288116	1.750012
H	2.485201	0.424827	2.034179
H	4.097593	-0.242815	2.303446
H	4.175794	-2.015206	-0.304983
H	4.930088	-0.780917	-1.316957
H	5.491587	-1.046962	0.335571
H	0.814174	-1.608218	-1.678276
H	2.037063	-2.232810	-0.589752
H	-4.137971	-1.079874	-0.618091
H	-4.500589	-1.675148	1.000146
H	0.008381	2.573882	1.042039
H	-0.121453	2.015283	-0.619248
H	-5.601423	0.469713	0.698964
H	-4.315024	0.698170	1.880378
H	-4.113047	1.266448	0.213511
H	-2.428857	2.934847	-0.787315
H	-2.351993	3.472842	0.900586
H	-1.284058	4.185085	-0.306360

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	1.845823
S1	C11	1.796396
S2	C11	1.825575
S2	P4	2.093356
S3	P4	1.929109
P4	O6	1.602434
P4	O5	1.596875
O5	C12	1.441353
O6	C13	1.439217
C7	C9	1.521228
C7	C8	1.526318
C7	C10	1.522310
C8	H18	1.091193
C8	H17	1.091803
C8	H16	1.091995
C9	H21	1.093214
C9	H20	1.090086
C9	H19	1.090383
C10	H22	1.091270
C10	H24	1.093025
C10	H23	1.090209
C11	H26	1.090466
C11	H25	1.089571
C12	H27	1.092162
C12	C14	1.509457
C12	H28	1.088840
C13	H29	1.090084
C13	H30	1.090113
C13	C15	1.507854
C14	H31	1.090832
C14	H32	1.090116
C14	H33	1.089683
C15	H36	1.091027
C15	H34	1.090052
C15	H35	1.090353

Solvation input


CPCM Dielectric	-0.01653553Eh
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	-2042.19759882	Eh
Nuclear Repulsion	1713.70156675	Eh
Electronic Energy	-3755.89916557	Eh
One Electron Energy	-6223.00558271	Eh
Two Electron Energy	2467.10641714	Eh
Potential Energy	-4079.15472651	Eh
Kinetic Energy	2036.95712770	Eh
Virial Ratio	2.00257270
Dispersion correction	-0.018080447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80456	-11.12694	0.67762
y	11.34888	-10.94366	0.40522
z	6.66978	-5.74649	0.92328
μ [Debye]			3.08786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19759882	Eh
Final Single Point Energy	-2042.21567926
CPCM Dielectric	-0.01653553	Eh
Nuclear Repulsion	1713.70156675	Eh
Dispersion correction	-0.018080447	Eh

Report data

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