Terbufos_CONF27_octanol

Title:	Terbufos_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391432
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_CONF27_octanol
S	2.118099	0.170417	-0.953079
S	-0.152783	-1.089061	0.763149
S	-1.856686	0.336577	-1.816247
P	-1.705980	0.155783	0.097386
O	-2.974583	-0.434893	0.868973
O	-1.590232	1.491989	0.966319
C	3.547658	-0.177916	0.163559
C	4.088520	-1.582223	-0.062243
C	4.589368	0.855519	-0.258274
C	3.174357	0.027297	1.625057
C	0.965509	-1.175772	-0.679520
C	-3.897739	-1.357834	0.263134
C	-0.399160	2.294883	1.039641
C	-3.331954	-2.747042	0.095349
C	-0.257758	3.244293	-0.124103
H	5.006799	-1.716850	0.514500
H	3.393053	-2.353867	0.270870
H	4.322886	-1.762716	-1.111834
H	4.222530	1.876957	-0.140413
H	4.898230	0.721625	-1.296155
H	5.477822	0.752336	0.368265
H	2.800241	1.035649	1.806066
H	2.414085	-0.678840	1.958989
H	4.055516	-0.121052	2.255163
H	0.348366	-1.247182	-1.575780
H	1.482755	-2.129188	-0.578496
H	-4.751503	-1.370344	0.939254
H	-4.235993	-0.956362	-0.694335
H	-0.493490	2.843632	1.976055
H	0.480090	1.650031	1.121473
H	-2.962575	-3.152034	1.037542
H	-4.126038	-3.404353	-0.261918
H	-2.525723	-2.779029	-0.637638
H	-0.073573	2.721477	-1.061270
H	-1.142307	3.871056	-0.241669
H	0.593326	3.900254	0.064045

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	1.847121
S1	C11	1.793188
S2	P4	2.098880
S2	C11	1.827400
S3	P4	1.928053
P4	O5	1.597998
P4	O6	1.598089
O5	C12	1.439124
O6	C13	1.438286
C7	C8	1.521708
C7	C10	1.522315
C7	C9	1.526791
C8	H18	1.090480
C8	H17	1.090905
C8	H16	1.092700
C9	H20	1.091110
C9	H19	1.091695
C9	H21	1.092039
C10	H24	1.093381
C10	H22	1.090642
C10	H23	1.090025
C11	H26	1.089381
C11	H25	1.090526
C12	C14	1.509359
C12	H27	1.089132
C12	H28	1.091944
C13	H30	1.093440
C13	H29	1.089447
C13	C15	1.508534
C14	H31	1.090040
C14	H33	1.090092
C14	H32	1.090994
C15	H34	1.088826
C15	H35	1.090450
C15	H36	1.090884

Solvation input


CPCM Dielectric	-0.01664014Eh
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	-2042.19629758	Eh
Nuclear Repulsion	1720.45490355	Eh
Electronic Energy	-3762.65120114	Eh
One Electron Energy	-6236.21717932	Eh
Two Electron Energy	2473.56597819	Eh
Potential Energy	-4079.15591012	Eh
Kinetic Energy	2036.95961253	Eh
Virial Ratio	2.00257083
Dispersion correction	-0.018500201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.53099	-18.25074	1.28026
y	-1.82956	0.97633	-0.85323
z	4.57653	-3.57114	1.00539
μ [Debye]			4.67157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19629758	Eh
Final Single Point Energy	-2042.21479779
CPCM Dielectric	-0.01664014	Eh
Nuclear Repulsion	1720.45490355	Eh
Dispersion correction	-0.018500201	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License