Terbufos_CONF183_water

Title:	Terbufos_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391131
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_CONF183_water
S	2.780012	-0.078318	0.902720
S	-0.187125	0.022540	1.155265
S	-1.132002	0.939950	-1.983683
P	-1.708996	0.508156	-0.193034
O	-2.679560	-0.747274	0.001807
O	-2.671394	1.578664	0.503886
C	3.014416	-1.215850	-0.531708
C	4.135023	-2.144254	-0.075291
C	1.758373	-2.017959	-0.839507
C	3.451256	-0.421614	-1.753988
C	1.301251	0.846076	0.480654
C	-2.319673	-2.051434	-0.503561
C	-2.536775	2.995981	0.294422
C	-2.181181	-3.031556	0.631676
C	-1.285356	3.570805	0.911707
H	4.383713	-2.836096	-0.882069
H	5.043434	-1.594389	0.177076
H	3.841398	-2.735926	0.792525
H	0.950876	-1.388374	-1.214706
H	1.392369	-2.559654	0.032399
H	1.986856	-2.747990	-1.619830
H	2.683081	0.281802	-2.078796
H	4.366054	0.138682	-1.561018
H	3.640619	-1.100898	-2.588683
H	1.388421	1.833729	0.929144
H	1.190653	0.970093	-0.597106
H	-3.118712	-2.346105	-1.182510
H	-1.397394	-1.999618	-1.086414
H	-2.577200	3.208056	-0.775458
H	-3.424938	3.424153	0.754989
H	-1.343090	-2.780904	1.281423
H	-3.088733	-3.080435	1.233091
H	-2.001366	-4.025059	0.220493
H	-1.329573	4.658037	0.842851
H	-1.194397	3.305901	1.964683
H	-0.383125	3.252443	0.388796

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	1.845673
S1	C11	1.794263
S2	C11	1.829911
S2	P4	2.090413
S3	P4	1.930231
P4	O5	1.598769
P4	O6	1.599342
O5	C12	1.444212
O6	C13	1.439022
C7	C10	1.521712
C7	C8	1.525126
C7	C9	1.521763
C8	H18	1.090594
C8	H17	1.091445
C8	H16	1.091505
C9	H21	1.092728
C9	H19	1.090506
C9	H20	1.089776
C10	H24	1.092703
C10	H22	1.091049
C10	H23	1.089965
C11	H26	1.090495
C11	H25	1.088210
C12	H27	1.089158
C12	H28	1.092246
C12	C14	1.506181
C13	H30	1.088249
C13	H29	1.091445
C13	C15	1.509143
C14	H33	1.090162
C14	H32	1.089835
C14	H31	1.089676
C15	H35	1.089590
C15	H34	1.090307
C15	H36	1.090326

Solvation input


CPCM Dielectric	-0.01930069Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18604829	Eh
Nuclear Repulsion	1717.82129881	Eh
Electronic Energy	-3760.00734710	Eh
One Electron Energy	-6230.57314197	Eh
Two Electron Energy	2470.56579487	Eh
Potential Energy	-4079.16897183	Eh
Kinetic Energy	2036.98292354	Eh
Virial Ratio	2.00255433
Dispersion correction	-0.019002525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80690	-12.35985	0.44704
y	-8.57689	8.32977	-0.24713
z	-3.36865	3.22115	-0.14750
μ [Debye]			1.35140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18604829	Eh
Final Single Point Energy	-2042.20505081
CPCM Dielectric	-0.01930069	Eh
Nuclear Repulsion	1717.82129881	Eh
Dispersion correction	-0.019002525	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License