Terbufos_CONF243_octanol

Title:	Terbufos_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391454
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_CONF243_octanol
S	1.833994	-1.202471	-1.040449
S	0.888956	1.571467	0.007926
S	-1.688469	0.295785	-1.827950
P	-1.033080	0.761600	-0.074282
O	-1.090834	-0.417678	1.009269
O	-1.732543	1.973782	0.698495
C	3.054585	-1.466791	0.322024
C	2.379080	-1.335856	1.681329
C	3.524818	-2.904743	0.113756
C	4.232557	-0.512673	0.208134
C	1.717151	0.572435	-1.275378
C	-1.411418	-1.787591	0.702981
C	-3.136189	1.932821	1.035881
C	-2.886650	-2.056814	0.862014
C	-3.932187	2.815546	0.108955
H	1.988870	-0.332831	1.847924
H	1.555511	-2.043139	1.785758
H	3.101239	-1.548360	2.474274
H	2.693503	-3.612914	0.125038
H	4.203125	-3.187622	0.921638
H	4.058830	-3.024485	-0.829805
H	3.952707	0.521619	0.412992
H	4.990401	-0.787384	0.945766
H	4.699269	-0.554674	-0.777056
H	2.698382	1.031154	-1.398123
H	1.181558	0.710200	-2.215394
H	-1.071975	-2.036763	-0.302745
H	-0.828592	-2.383282	1.405204
H	-3.514390	0.908240	1.015610
H	-3.202134	2.281757	2.066040
H	-3.075528	-3.117297	0.687345
H	-3.235732	-1.818987	1.867316
H	-3.478481	-1.492407	0.140959
H	-3.909786	2.444838	-0.915468
H	-4.972008	2.832333	0.437936
H	-3.563593	3.841521	0.117481

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	1.794195
S1	C7	1.848253
S2	C11	1.825059
S2	P4	2.087310
S3	P4	1.929215
P4	O6	1.598693
P4	O5	1.602534
O5	C12	1.439878
O6	C13	1.444205
C7	C9	1.527154
C7	C8	1.523536
C7	C10	1.520174
C8	H18	1.093359
C8	H17	1.090606
C8	H16	1.089072
C9	H20	1.092151
C9	H21	1.090786
C9	H19	1.092116
C10	H22	1.090891
C10	H23	1.092655
C10	H24	1.090955
C11	H25	1.090093
C11	H26	1.090628
C12	C14	1.508006
C12	H28	1.089794
C12	H27	1.090318
C13	H30	1.089648
C13	H29	1.092343
C13	C15	1.507318
C14	H32	1.090437
C14	H33	1.090293
C14	H31	1.091242
C15	H34	1.089664
C15	H35	1.090751
C15	H36	1.090210

Solvation input


CPCM Dielectric	-0.01662035Eh
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	-2042.19731303	Eh
Nuclear Repulsion	1733.01166744	Eh
Electronic Energy	-3775.20898046	Eh
One Electron Energy	-6261.54966431	Eh
Two Electron Energy	2486.34068385	Eh
Potential Energy	-4079.15643958	Eh
Kinetic Energy	2036.95912655	Eh
Virial Ratio	2.00257157
Dispersion correction	-0.018881387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67377	-4.35185	0.32192
y	-11.43098	10.79256	-0.63842
z	10.13697	-8.78346	1.35351
μ [Debye]			3.89086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19731303	Eh
Final Single Point Energy	-2042.21619441
CPCM Dielectric	-0.01662035	Eh
Nuclear Repulsion	1733.01166744	Eh
Dispersion correction	-0.018881387	Eh

Report data

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