Terbufos_CONF670_octanol

Title:	Terbufos_CONF670_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391202
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_CONF670_octanol
S	2.768832	-1.684987	0.363393
S	0.190711	-1.101944	-1.114587
S	-2.478357	0.622028	-2.005687
P	-1.423058	0.041507	-0.501048
O	-2.107683	-0.904154	0.589348
O	-0.854981	1.203659	0.449991
C	3.405344	0.034063	0.593680
C	3.055904	0.916355	-0.595856
C	2.884716	0.637643	1.889243
C	4.917400	-0.155407	0.677381
C	0.985097	-1.546979	0.487854
C	-3.326422	-0.497361	1.255114
C	-0.501113	2.510512	-0.041270
C	-4.495371	-1.295459	0.739120
C	-1.572356	3.511481	0.308300
H	3.421406	0.492515	-1.531492
H	1.981688	1.061953	-0.694890
H	3.512196	1.901759	-0.470309
H	1.810135	0.823855	1.861446
H	3.366088	1.603525	2.061126
H	3.098361	0.000377	2.747782
H	5.205092	-0.765644	1.534858
H	5.321551	-0.620354	-0.223627
H	5.398814	0.818486	0.786860
H	0.613985	-2.527194	0.782611
H	0.699546	-0.840988	1.264548
H	-3.160964	-0.677144	2.316895
H	-3.502588	0.573314	1.129221
H	0.444731	2.765156	0.436376
H	-0.330364	2.483039	-1.119159
H	-4.677173	-1.097770	-0.317017
H	-4.340108	-2.366051	0.872686
H	-5.392822	-1.016658	1.292933
H	-1.749945	3.545388	1.383363
H	-1.255504	4.505965	-0.007977
H	-2.511701	3.283050	-0.194630

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	1.847515
S1	C11	1.793390
S2	P4	2.070787
S2	C11	1.843074
S3	P4	1.927330
P4	O5	1.597482
P4	O6	1.605548
O5	C12	1.447083
O6	C13	1.440286
C7	C8	1.521691
C7	C9	1.521133
C7	C10	1.526178
C8	H16	1.090251
C8	H17	1.088552
C8	H18	1.093154
C9	H20	1.092790
C9	H19	1.090950
C9	H21	1.090340
C10	H23	1.091480
C10	H22	1.091065
C10	H24	1.091885
C11	H25	1.088773
C11	H26	1.087757
C12	H28	1.092350
C12	C14	1.506536
C12	H27	1.089531
C13	H29	1.089775
C13	H30	1.091675
C13	C15	1.507216
C14	H33	1.090806
C14	H32	1.090006
C14	H31	1.089751
C15	H35	1.090608
C15	H34	1.090160
C15	H36	1.089719

Solvation input


CPCM Dielectric	-0.01821491Eh
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	-2042.19979944	Eh
Nuclear Repulsion	1700.46425467	Eh
Electronic Energy	-3742.66405411	Eh
One Electron Energy	-6195.59011284	Eh
Two Electron Energy	2452.92605873	Eh
Potential Energy	-4079.15277081	Eh
Kinetic Energy	2036.95297137	Eh
Virial Ratio	2.00257582
Dispersion correction	-0.018753031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91750	-8.41367	0.50382
y	13.10448	-11.79847	1.30601
z	14.20764	-12.01304	2.19460
μ [Debye]			6.61638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19979944	Eh
Final Single Point Energy	-2042.21855247
CPCM Dielectric	-0.01821491	Eh
Nuclear Repulsion	1700.46425467	Eh
Dispersion correction	-0.018753031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License