Terbufos_CONF23_water

Title:	Terbufos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391100
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_CONF23_water
S	1.984269	0.040946	-0.929553
S	-0.212314	-1.126007	0.916765
S	-1.658435	0.255497	-1.834474
P	-1.655779	0.149855	0.090217
O	-3.013120	-0.336408	0.782620
O	-1.542642	1.515751	0.916401
C	3.501509	-0.171209	0.100822
C	4.274607	-1.403998	-0.346314
C	4.313580	1.088506	-0.184102
C	3.165504	-0.252348	1.581870
C	0.948129	-1.354457	-0.478370
C	-3.912972	-1.273261	0.162923
C	-0.324205	2.274698	1.034576
C	-3.377103	-2.683937	0.127003
C	-0.111352	3.215103	-0.124970
H	4.558949	-1.337612	-1.396569
H	5.188135	-1.501773	0.245215
H	3.702827	-2.322848	-0.206957
H	3.788912	1.989356	0.137477
H	4.549445	1.189931	-1.244791
H	5.259034	1.041268	0.359836
H	2.610525	-1.157723	1.830441
H	4.091160	-0.273640	2.162369
H	2.581779	0.607241	1.911903
H	0.369260	-1.637022	-1.355847
H	1.552621	-2.217769	-0.197786
H	-4.817034	-1.221906	0.767431
H	-4.162019	-0.925250	-0.841376
H	-0.429928	2.826683	1.967318
H	0.527164	1.598333	1.143408
H	-2.527409	-2.785657	-0.547888
H	-3.079415	-3.029432	1.116673
H	-4.166421	-3.343906	-0.234060
H	0.068465	2.679359	-1.055473
H	-0.960331	3.884909	-0.262022
H	0.766822	3.827637	0.082688

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	1.846266
S1	C11	1.795634
S2	P4	2.096329
S2	C11	1.828994
S3	P4	1.927590
P4	O5	1.599452
P4	O6	1.600329
O5	C12	1.439254
O6	C13	1.440331
C7	C10	1.520850
C7	C9	1.525622
C7	C8	1.522294
C8	H16	1.090089
C8	H18	1.091164
C8	H17	1.092703
C9	H20	1.091321
C9	H19	1.090972
C9	H21	1.091780
C10	H24	1.090206
C10	H23	1.092827
C10	H22	1.090639
C11	H26	1.090617
C11	H25	1.088530
C12	C14	1.509454
C12	H27	1.088759
C12	H28	1.091674
C13	H30	1.092769
C13	H29	1.088978
C13	C15	1.508050
C14	H32	1.089693
C14	H31	1.089865
C14	H33	1.090389
C15	H34	1.088665
C15	H35	1.090041
C15	H36	1.090646

Solvation input


CPCM Dielectric	-0.02060708Eh
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	-2042.18491716	Eh
Nuclear Repulsion	1730.98580462	Eh
Electronic Energy	-3773.17072178	Eh
One Electron Energy	-6257.42602797	Eh
Two Electron Energy	2484.25530619	Eh
Potential Energy	-4079.15888284	Eh
Kinetic Energy	2036.97396569	Eh
Virial Ratio	2.00255818
Dispersion correction	-0.018633511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61766	-18.22837	1.38928
y	-1.29494	0.39800	-0.89694
z	4.26038	-3.14289	1.11749
μ [Debye]			5.07304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18491716	Eh
Final Single Point Energy	-2042.20355067
CPCM Dielectric	-0.02060708	Eh
Nuclear Repulsion	1730.98580462	Eh
Dispersion correction	-0.018633511	Eh

Report data

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