Temephos_CONF723_water

Title:	Temephos_CONF723_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391948
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_CONF723_water
S	-0.060315	-3.212337	-0.729448
S	-5.084338	1.795383	-1.267057
S	4.333452	2.288181	0.984281
P	-5.481159	0.999504	0.430771
P	5.387320	1.012625	0.022554
O	-4.225099	0.464260	1.294161
O	5.118704	-0.555747	0.315347
O	-6.415323	-0.288447	0.433522
O	-6.181499	1.923603	1.520613
O	5.242257	1.022532	-1.567958
O	6.933865	1.119007	0.366463
C	-1.277141	-2.074897	-0.133097
C	1.456168	-2.360759	-0.403998
C	-3.267187	-0.383017	0.769198
C	3.890042	-1.138330	0.065032
C	-2.384679	-2.591248	0.530394
C	1.720991	-1.786430	0.836772
C	-1.181549	-0.703736	-0.355989
C	2.426113	-2.331960	-1.399175
C	-3.392776	-1.746129	0.969692
C	2.931556	-1.156376	1.067337
C	-2.170391	0.147289	0.107267
C	3.652548	-1.727469	-1.164155
C	-7.563845	-0.377093	-0.420451
C	-5.753693	3.276490	1.725053
C	5.130254	2.251589	-2.296200
C	7.919871	0.254543	-0.223948
H	-2.464525	-3.654079	0.718342
H	0.981605	-1.818548	1.626356
H	-0.331953	-0.289285	-0.882484
H	2.229122	-2.771413	-2.368328
H	-4.249114	-2.147950	1.494986
H	3.137950	-0.706497	2.029238
H	-2.086491	1.214754	-0.045711
H	4.409649	-1.716240	-1.936888
H	-8.315303	0.360658	-0.141197
H	-7.972534	-1.374524	-0.285886
H	-7.287189	-0.238970	-1.465068
H	-5.812522	3.849496	0.800140
H	-6.428429	3.707875	2.459125
H	-4.734769	3.310487	2.110251
H	4.247556	2.809000	-1.985288
H	6.017050	2.870848	-2.164230
H	5.035744	1.981620	-3.344322
H	7.807009	0.193855	-1.305717
H	8.887674	0.691742	0.005438
H	7.866282	-0.743485	0.208034

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	1.769413
S1	C12	1.769200
S2	P4	1.916640
S3	P5	1.913792
P4	O6	1.615430
P4	O9	1.591286
P4	O8	1.591065
P5	O7	1.617922
P5	O11	1.587889
P5	O10	1.597144
O6	C14	1.382411
O7	C15	1.382632
O8	C24	1.433956
O9	C25	1.433568
O10	C26	1.432991
O11	C27	1.438086
C12	C18	1.392444
C12	C16	1.390496
C13	C19	1.389964
C13	C17	1.392658
C14	C20	1.383490
C14	C22	1.386484
C15	C21	1.386952
C15	C23	1.383614
C16	H28	1.082271
C16	C20	1.386892
C17	C21	1.384051
C17	H29	1.082204
C18	H30	1.082026
C18	C22	1.384434
C19	C23	1.387367
C19	H31	1.082212
C20	H32	1.081993
C21	H33	1.081778
C22	H34	1.081630
C23	H35	1.081871
C24	H38	1.089422
C24	H37	1.086279
C24	H36	1.089472
C25	H39	1.089615
C25	H41	1.089835
C25	H40	1.086381
C26	H43	1.089635
C26	H42	1.089279
C26	H44	1.086451
C27	H45	1.089332
C27	H46	1.086464
C27	H47	1.088825

Solvation input


CPCM Dielectric	-0.03671899Eh
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	-2950.72125851	Eh
Nuclear Repulsion	3286.98621261	Eh
Electronic Energy	-6237.70747113	Eh
One Electron Energy	-10605.91001049	Eh
Two Electron Energy	4368.20253936	Eh
Potential Energy	-5893.28529275	Eh
Kinetic Energy	2942.56403423	Eh
Virial Ratio	2.00277215
Dispersion correction	-0.023386928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80193	-0.24385	0.55807
y	3.22673	-3.57259	-0.34586
z	-4.93616	3.98336	-0.95279
μ [Debye]			2.94112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72125851	Eh
Final Single Point Energy	-2950.74464544
CPCM Dielectric	-0.03671899	Eh
Nuclear Repulsion	3286.98621261	Eh
Dispersion correction	-0.023386928	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License