Temephos_CONF462_water

Title:	Temephos_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392085
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF462_water
S	0.007765	-2.688340	-0.119306
S	-5.366624	0.711243	2.969923
S	5.386712	0.862187	-2.911296
P	-5.915399	0.649862	1.133741
P	5.930750	0.698673	-1.080635
O	-4.750734	0.820154	0.023952
O	4.763594	0.824464	0.033630
O	-6.941430	1.760449	0.638770
O	-6.604974	-0.693215	0.632532
O	6.600018	-0.679541	-0.650056
O	6.968674	1.770304	-0.527582
C	-1.378519	-1.591247	-0.070134
C	1.390279	-1.586381	-0.069443
C	-3.635809	0.000492	0.021780
C	3.645216	0.010485	-0.023275
C	-1.419222	-0.485783	0.775674
C	2.481786	-1.942082	0.714944
C	-2.478259	-1.892279	-0.866022
C	1.436400	-0.421568	-0.831565
C	-2.542420	0.322366	0.811259
C	3.622216	-1.152420	0.725640
C	-3.619432	-1.106071	-0.808206
C	2.558507	0.388122	-0.797493
C	-6.803329	3.131640	1.034460
C	-7.607421	-1.347481	1.421839
C	7.557903	-1.330034	-1.496346
C	6.837462	3.163927	-0.838019
H	-0.574478	-0.241848	1.406252
H	2.450903	-2.836395	1.323655
H	-2.452672	-2.739213	-1.539450
H	0.597053	-0.134050	-1.450942
H	-2.567872	1.191984	1.453650
H	4.470839	-1.430956	1.336292
H	-4.473534	-1.340642	-1.429632
H	2.589192	1.302103	-1.374784
H	-5.922939	3.580926	0.575699
H	-6.736216	3.223504	2.118246
H	-7.693329	3.647238	0.684771
H	-7.845759	-2.276721	0.912041
H	-7.235464	-1.569173	2.421764
H	-8.506124	-0.735743	1.494194
H	7.790892	-2.281241	-1.026152
H	7.145000	-1.509247	-2.488652
H	8.468302	-0.737684	-1.581801
H	5.960615	3.589045	-0.350404
H	7.731196	3.651713	-0.459256
H	6.768815	3.322359	-1.914070

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	C13	1.768656
S1	C12	1.768563
S2	P4	1.917416
S3	P5	1.916777
P4	O6	1.617738
P4	O8	1.590955
P4	O9	1.590780
P5	O7	1.618537
P5	O11	1.591084
P5	O10	1.591475
O6	C14	1.383802
O7	C15	1.384402
O8	C24	1.433809
O9	C25	1.433865
O10	C26	1.434187
O11	C27	1.433797
C12	C18	1.390498
C12	C16	1.392515
C13	C17	1.390386
C13	C19	1.392748
C14	C20	1.386499
C14	C22	1.383339
C15	C23	1.386708
C15	C21	1.383384
C16	H28	1.082001
C16	C20	1.384177
C17	C21	1.387177
C17	H29	1.082256
C18	H30	1.082339
C18	C22	1.386990
C19	H31	1.082034
C19	C23	1.384154
C20	H32	1.081457
C21	H33	1.081961
C22	H34	1.081982
C23	H35	1.081466
C24	H37	1.089741
C24	H36	1.089682
C24	H38	1.086381
C25	H40	1.089656
C25	H41	1.089553
C25	H39	1.086364
C26	H44	1.089499
C26	H42	1.086352
C26	H43	1.089623
C27	H47	1.089816
C27	H45	1.089658
C27	H46	1.086350

Solvation input


CPCM Dielectric	-0.03374830Eh
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	-2950.72085110	Eh
Nuclear Repulsion	3245.22471116	Eh
Electronic Energy	-6195.94556226	Eh
One Electron Energy	-10522.47776632	Eh
Two Electron Energy	4326.53220406	Eh
Potential Energy	-5893.29513673	Eh
Kinetic Energy	2942.57428563	Eh
Virial Ratio	2.00276852
Dispersion correction	-0.022795618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13619	0.11987	-0.01632
y	4.11908	-3.42158	0.69750
z	0.10878	-0.09519	0.01359
μ [Debye]			1.77373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7208511	Eh
Final Single Point Energy	-2950.74364672
CPCM Dielectric	-0.0337483	Eh
Nuclear Repulsion	3245.22471116	Eh
Dispersion correction	-0.022795618	Eh

Report data

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