Temephos_CONF303_water

Title:	Temephos_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392125
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_CONF303_water
S	0.120092	-3.627181	0.076720
S	-4.591837	0.762530	2.923500
S	3.315366	2.258040	-1.426181
P	-4.940254	1.019596	1.057045
P	4.905382	1.233389	-1.127122
O	-4.750262	-0.272781	0.104181
O	4.775137	0.017037	-0.068679
O	-4.048456	2.090860	0.290530
O	-6.411047	1.463076	0.642121
O	5.534565	0.470932	-2.375060
O	6.173633	1.995392	-0.541701
C	-1.291056	-2.560103	0.107656
C	1.468436	-2.483321	0.014805
C	-3.586360	-1.020272	0.125979
C	3.666616	-0.810161	-0.058987
C	-2.349671	-2.893931	0.944972
C	2.522765	-2.753531	-0.849592
C	-1.394934	-1.452186	-0.729680
C	1.529146	-1.373294	0.854423
C	-3.506274	-2.127497	0.950813
C	3.631942	-1.920144	-0.883564
C	-2.536544	-0.669764	-0.709865
C	2.620625	-0.524186	0.805301
C	-3.715479	3.347378	0.897082
C	-7.565261	0.843862	1.225478
C	5.652648	1.120983	-3.647989
C	6.036250	2.964774	0.504881
H	-2.276802	-3.747818	1.605919
H	2.483126	-3.609419	-1.510687
H	-0.586347	-1.188586	-1.398679
H	0.722418	-1.158460	1.542901
H	-4.332912	-2.391366	1.596576
H	4.455043	-2.138579	-1.550935
H	-2.616092	0.190174	-1.361634
H	2.666550	0.344364	1.448677
H	-3.175747	3.198492	1.831516
H	-4.609096	3.942766	1.082370
H	-3.076962	3.870811	0.191020
H	-7.656194	-0.192345	0.900632
H	-7.523820	0.881926	2.313869
H	-8.428434	1.405563	0.879577
H	6.055678	0.383100	-4.335780
H	4.680092	1.455885	-4.007125
H	6.333347	1.970093	-3.592338
H	5.667595	2.503227	1.420927
H	7.027961	3.371269	0.682791
H	5.365150	3.769591	0.206211

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	1.769260
S1	C12	1.769449
S2	P4	1.916020
S3	P5	1.915071
P4	O8	1.590741
P4	O9	1.591247
P4	O6	1.616875
P5	O11	1.591172
P5	O10	1.592031
P5	O7	1.617646
O6	C14	1.383433
O7	C15	1.383174
O8	C24	1.434439
O9	C25	1.433855
O10	C26	1.434175
O11	C27	1.433147
C12	C18	1.392624
C12	C16	1.390397
C13	C19	1.393127
C13	C17	1.389894
C14	C20	1.383008
C14	C22	1.386941
C15	C23	1.386677
C15	C21	1.383182
C16	C20	1.387511
C16	H28	1.082259
C17	C21	1.387790
C17	H29	1.082202
C18	H30	1.082062
C18	C22	1.384142
C19	C23	1.383735
C19	H31	1.082112
C20	H32	1.081650
C21	H33	1.081940
C22	H34	1.081954
C23	H35	1.081860
C24	H38	1.086375
C24	H37	1.089665
C24	H36	1.089332
C25	H40	1.089845
C25	H41	1.086381
C25	H39	1.089733
C26	H42	1.086260
C26	H44	1.089695
C26	H43	1.089497
C27	H46	1.086453
C27	H47	1.089637
C27	H45	1.089987

Solvation input


CPCM Dielectric	-0.03394587Eh
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	-2950.72202389	Eh
Nuclear Repulsion	3324.67949076	Eh
Electronic Energy	-6275.40151465	Eh
One Electron Energy	-10681.43101874	Eh
Two Electron Energy	4406.02950409	Eh
Potential Energy	-5893.29696595	Eh
Kinetic Energy	2942.57494206	Eh
Virial Ratio	2.00276869
Dispersion correction	-0.023287870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27228	-0.83787	0.43441
y	9.87679	-8.70361	1.17318
z	-2.29066	1.68607	-0.60459
μ [Debye]			3.53172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72202389	Eh
Final Single Point Energy	-2950.74531176
CPCM Dielectric	-0.03394587	Eh
Nuclear Repulsion	3324.67949076	Eh
Dispersion correction	-0.023287870	Eh

Report data

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