Terbufos_CONF198_water

Title:	Terbufos_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391122
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_CONF198_water
S	1.711335	-1.425495	-0.800443
S	0.512404	1.183952	0.388802
S	-1.872088	0.159686	-1.813221
P	-1.484538	0.692248	-0.001634
O	-1.960993	-0.277456	1.174003
O	-2.243895	1.987730	0.548473
C	3.156633	-1.598405	0.338731
C	4.311355	-0.709637	-0.096433
C	2.764604	-1.304730	1.779952
C	3.545095	-3.067772	0.197288
C	1.420883	0.336157	-0.951401
C	-1.298073	-1.509728	1.514982
C	-2.320514	3.190985	-0.244243
C	-1.727418	-2.660530	0.640823
C	-3.755047	3.467147	-0.612154
H	4.577599	-0.872469	-1.141377
H	4.094926	0.350284	0.042961
H	5.188939	-0.936855	0.513424
H	3.625153	-1.471960	2.433090
H	1.957814	-1.956503	2.117810
H	2.444964	-0.271881	1.916288
H	3.866633	-3.305678	-0.817460
H	4.374405	-3.289642	0.871798
H	2.720774	-3.733128	0.461152
H	2.355549	0.887222	-1.049499
H	0.865442	0.482934	-1.878368
H	-0.214861	-1.370905	1.474869
H	-1.568096	-1.691224	2.554392
H	-1.905652	3.991223	0.367701
H	-1.700440	3.106059	-1.139350
H	-1.409776	-2.530433	-0.392049
H	-1.266882	-3.573103	1.017784
H	-2.808350	-2.799395	0.662093
H	-4.163243	2.678032	-1.243948
H	-4.382628	3.564467	0.273862
H	-3.811307	4.405362	-1.164485

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	1.848378
S1	C11	1.791806
S2	C11	1.827631
S2	P4	2.093320
S3	P4	1.927606
P4	O6	1.599223
P4	O5	1.596702
O5	C12	1.440217
O6	C13	1.442946
C7	C9	1.522186
C7	C10	1.526417
C7	C8	1.520743
C8	H17	1.090736
C8	H18	1.092569
C8	H16	1.090554
C9	H21	1.089740
C9	H19	1.093206
C9	H20	1.090810
C10	H24	1.091709
C10	H22	1.090733
C10	H23	1.091762
C11	H25	1.089448
C11	H26	1.090562
C12	H27	1.092808
C12	H28	1.089140
C12	C14	1.507593
C13	H29	1.089480
C13	C15	1.506489
C13	H30	1.092209
C14	H32	1.089487
C14	H31	1.088415
C14	H33	1.090023
C15	H36	1.090175
C15	H34	1.090179
C15	H35	1.090116

Solvation input


CPCM Dielectric	-0.02014230Eh
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	-2042.18545529	Eh
Nuclear Repulsion	1714.49518632	Eh
Electronic Energy	-3756.68064161	Eh
One Electron Energy	-6224.34756978	Eh
Two Electron Energy	2467.66692816	Eh
Potential Energy	-4079.16262268	Eh
Kinetic Energy	2036.97716739	Eh
Virial Ratio	2.00255687
Dispersion correction	-0.018315354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.32842	-12.47827	1.85015
y	-7.85747	8.18471	0.32724
z	6.06715	-5.11082	0.95633
μ [Debye]			5.35875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18545529	Eh
Final Single Point Energy	-2042.20377065
CPCM Dielectric	-0.0201423	Eh
Nuclear Repulsion	1714.49518632	Eh
Dispersion correction	-0.018315354	Eh

Report data

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