Terbufos_CONF214_octanol

Title:	Terbufos_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391483
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_CONF214_octanol
S	1.759162	-1.075232	-0.953793
S	0.680198	1.430732	0.514350
S	-1.660330	0.508716	-1.782303
P	-1.200604	0.656502	0.085432
O	-1.255482	-0.678382	0.956739
O	-2.120154	1.627787	0.971642
C	3.117246	-1.553322	0.198270
C	3.000918	-3.072862	0.283236
C	4.464966	-1.159939	-0.390710
C	2.934071	-0.941576	1.579335
C	1.673496	0.712325	-0.847888
C	-2.290816	-1.668001	0.761247
C	-2.500391	2.933237	0.490408
C	-1.751244	-2.867165	0.024303
C	-3.951916	2.944030	0.083448
H	3.088734	-3.547646	-0.696189
H	3.803095	-3.466675	0.910854
H	2.052134	-3.380249	0.725950
H	4.632634	-1.633059	-1.358694
H	5.271396	-1.470108	0.278659
H	4.554743	-0.080112	-0.523084
H	1.946851	-1.153009	1.990112
H	3.680604	-1.359566	2.259725
H	3.076152	0.139313	1.575280
H	2.662981	1.159924	-0.743379
H	1.257662	1.069121	-1.789739
H	-2.629174	-1.939535	1.761449
H	-3.143671	-1.237300	0.231585
H	-2.315057	3.623603	1.313636
H	-1.863059	3.240089	-0.343024
H	-2.528430	-3.630776	-0.032243
H	-1.453401	-2.611612	-0.992207
H	-0.894049	-3.301671	0.539833
H	-4.132991	2.282061	-0.763544
H	-4.600029	2.643466	0.907410
H	-4.235971	3.954941	-0.212366

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	1.792739
S1	C7	1.843966
S2	C11	1.832605
S2	P4	2.078658
S3	P4	1.929151
P4	O6	1.604473
P4	O5	1.595024
O5	C12	1.445503
O6	C13	1.442347
C7	C9	1.522497
C7	C8	1.526353
C7	C10	1.521554
C8	H18	1.091180
C8	H17	1.092008
C8	H16	1.091973
C9	H21	1.091609
C9	H19	1.090389
C9	H20	1.092973
C10	H24	1.090195
C10	H22	1.089975
C10	H23	1.093141
C11	H26	1.089635
C11	H25	1.091031
C12	H28	1.092432
C12	H27	1.090239
C12	C14	1.507388
C13	H29	1.090256
C13	C15	1.507534
C13	H30	1.093142
C14	H31	1.091017
C14	H32	1.089638
C14	H33	1.090573
C15	H36	1.090933
C15	H34	1.090131
C15	H35	1.090551

Solvation input


CPCM Dielectric	-0.01701690Eh
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	-2042.19852502	Eh
Nuclear Repulsion	1723.85958053	Eh
Electronic Energy	-3766.05810556	Eh
One Electron Energy	-6243.57522394	Eh
Two Electron Energy	2477.51711838	Eh
Potential Energy	-4079.15593738	Eh
Kinetic Energy	2036.95741236	Eh
Virial Ratio	2.00257301
Dispersion correction	-0.017878176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.82096	-8.22605	0.59491
y	-10.39540	10.51932	0.12392
z	5.16406	-4.20758	0.95648
μ [Debye]			2.88036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19852502	Eh
Final Single Point Energy	-2042.2164032
CPCM Dielectric	-0.0170169	Eh
Nuclear Repulsion	1723.85958053	Eh
Dispersion correction	-0.017878176	Eh

Report data

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