Temephos_CONF368_water

Title:	Temephos_CONF368_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392113
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_CONF368_water
S	0.110193	-3.286384	0.185860
S	-6.209096	-0.828437	1.495007
S	3.845053	2.376632	-0.623470
P	-5.456145	0.773426	0.759281
P	5.339080	1.176447	-0.593985
O	-4.339909	0.573000	-0.395011
O	5.060184	-0.327577	-1.123411
O	-4.677787	1.741608	1.753664
O	-6.450402	1.783504	0.036531
O	6.609878	1.563281	-1.469824
O	5.995389	0.862867	0.822224
C	-1.180596	-2.089298	-0.005561
C	1.561171	-2.348644	-0.198963
C	-3.297630	-0.324259	-0.237034
C	3.889905	-0.990672	-0.800000
C	-1.051618	-0.780679	0.452261
C	2.644824	-2.405975	0.668950
C	-2.379046	-2.504742	-0.576490
C	1.656689	-1.616811	-1.380344
C	-2.107145	0.107287	0.327992
C	3.819406	-1.730233	0.366937
C	-3.446812	-1.625669	-0.682356
C	2.815641	-0.920938	-1.674321
C	-5.202167	2.052860	3.051057
C	-7.462200	1.317629	-0.865321
C	6.468308	2.152157	-2.768647
C	6.269538	1.916750	1.755364
H	-0.128964	-0.443610	0.906319
H	2.578073	-2.967974	1.591258
H	-2.487032	-3.515904	-0.947058
H	0.823396	-1.577314	-2.069618
H	-1.999727	1.128462	0.669413
H	4.664779	-1.780022	1.040516
H	-4.376619	-1.949015	-1.130452
H	2.890896	-0.343492	-2.586031
H	-6.095089	2.671833	2.969343
H	-4.427323	2.606037	3.574416
H	-5.436443	1.145882	3.608070
H	-8.093786	0.566061	-0.392122
H	-8.066635	2.181629	-1.127096
H	-7.016708	0.902804	-1.769230
H	6.017753	1.449685	-3.469541
H	5.866182	3.059266	-2.723431
H	7.470515	2.402218	-3.105527
H	6.628818	1.440757	2.663450
H	7.038426	2.587319	1.372405
H	5.367261	2.485785	1.978746

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	1.769967
S1	C12	1.770817
S2	P4	1.916818
S3	P5	1.916619
P4	O6	1.618191
P4	O8	1.591231
P4	O9	1.590966
P5	O11	1.592081
P5	O10	1.591120
P5	O7	1.618692
O6	C14	1.384332
O7	C15	1.383417
O8	C24	1.433555
O9	C25	1.433217
O10	C26	1.433094
O11	C27	1.434077
C12	C16	1.392379
C12	C18	1.390984
C13	C17	1.389555
C13	C19	1.392970
C14	C20	1.386629
C14	C22	1.383559
C15	C21	1.383352
C15	C23	1.386846
C16	H28	1.082162
C16	C20	1.384942
C17	C21	1.388338
C17	H29	1.082105
C18	C22	1.387120
C18	H30	1.082326
C19	C23	1.383413
C19	H31	1.082144
C20	H32	1.082084
C21	H33	1.082055
C22	H34	1.081612
C23	H35	1.081814
C24	H37	1.086413
C24	H36	1.089548
C24	H38	1.089843
C25	H41	1.089768
C25	H40	1.086445
C25	H39	1.089804
C26	H44	1.086479
C26	H43	1.089700
C26	H42	1.089825
C27	H46	1.089729
C27	H45	1.086403
C27	H47	1.089864

Solvation input


CPCM Dielectric	-0.03458127Eh
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	-2950.72182939	Eh
Nuclear Repulsion	3288.19083418	Eh
Electronic Energy	-6238.91266357	Eh
One Electron Energy	-10608.52167594	Eh
Two Electron Energy	4369.60901237	Eh
Potential Energy	-5893.27903198	Eh
Kinetic Energy	2942.55720258	Eh
Virial Ratio	2.00277467
Dispersion correction	-0.023147082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47183	-0.67776	0.79407
y	9.76508	-8.29494	1.47014
z	0.68676	-0.99068	-0.30392
μ [Debye]			4.31674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72182939	Eh
Final Single Point Energy	-2950.74497647
CPCM Dielectric	-0.03458127	Eh
Nuclear Repulsion	3288.19083418	Eh
Dispersion correction	-0.023147082	Eh

Report data

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