Temephos_CONF795_water

Title:	Temephos_CONF795_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391925
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_CONF795_water
S	-0.257510	-2.677537	-0.588490
S	-5.571851	1.970466	-1.420577
S	6.805194	-1.369231	-1.169000
P	-5.902842	1.215076	0.310178
P	6.074624	0.121531	-0.218519
O	-4.604961	0.904261	1.224447
O	4.619745	0.662928	-0.674528
O	-6.634590	-0.196187	0.363008
O	-6.769437	2.085427	1.321193
O	5.809845	-0.088442	1.341836
O	6.947395	1.436526	-0.388626
C	-1.515535	-1.558181	-0.044244
C	1.188457	-1.658273	-0.593397
C	-3.590006	0.079462	0.770018
C	3.498103	-0.143848	-0.632082
C	-1.535498	-0.217358	-0.418123
C	1.550098	-0.909194	0.523883
C	-2.546736	-2.071295	0.736103
C	1.999048	-1.652754	-1.721969
C	-2.565719	0.607766	0.000506
C	2.699625	-0.139523	0.502797
C	-3.596201	-1.256109	1.132182
C	3.168318	-0.905121	-1.738996
C	-7.763520	-0.485114	-0.472310
C	-6.525247	3.484764	1.509877
C	6.730663	-0.813618	2.165924
C	6.575433	2.697209	0.193951
H	-0.747965	0.196235	-1.033898
H	0.932023	-0.914963	1.412091
H	-2.536732	-3.108418	1.045883
H	1.720675	-2.223773	-2.597955
H	-2.571682	1.653488	-0.275442
H	2.968340	0.460904	1.361640
H	-4.393629	-1.656244	1.744411
H	3.795132	-0.892784	-2.620311
H	-8.625110	0.114778	-0.180617
H	-7.993108	-1.537366	-0.329774
H	-7.531582	-0.305570	-1.521724
H	-6.510639	4.014149	0.557299
H	-7.341296	3.863917	2.118802
H	-5.581978	3.646319	2.031171
H	6.899185	-1.816138	1.773799
H	7.682178	-0.288502	2.245237
H	6.276058	-0.883745	3.150413
H	5.779830	3.165856	-0.382985
H	6.261142	2.587842	1.231317
H	7.460854	3.325672	0.158105

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	1.769108
S1	C12	1.769686
S2	P4	1.917207
S3	P5	1.912987
P4	O6	1.617711
P4	O9	1.590801
P4	O8	1.590569
P5	O11	1.587412
P5	O7	1.617939
P5	O10	1.596529
O6	C14	1.384533
O7	C15	1.382306
O8	C24	1.433777
O9	C25	1.432960
O10	C26	1.432797
O11	C27	1.437732
C12	C16	1.392117
C12	C18	1.391259
C13	C17	1.392917
C13	C19	1.389519
C14	C22	1.383818
C14	C20	1.385791
C15	C21	1.387637
C15	C23	1.383312
C16	C20	1.384715
C16	H28	1.081872
C17	H29	1.082111
C17	C21	1.383564
C18	H30	1.082445
C18	C22	1.386645
C19	C23	1.387962
C19	H31	1.082084
C20	H32	1.081535
C21	H33	1.081819
C22	H34	1.082046
C23	H35	1.081556
C24	H36	1.089630
C24	H38	1.089633
C24	H37	1.086398
C25	H39	1.089893
C25	H41	1.089772
C25	H40	1.086500
C26	H43	1.089687
C26	H44	1.086647
C26	H42	1.089591
C27	H47	1.086380
C27	H46	1.089435
C27	H45	1.088793

Solvation input


CPCM Dielectric	-0.03686569Eh
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	-2950.72097138	Eh
Nuclear Repulsion	3248.88495452	Eh
Electronic Energy	-6199.60592590	Eh
One Electron Energy	-10529.40222719	Eh
Two Electron Energy	4329.79630129	Eh
Potential Energy	-5893.28339214	Eh
Kinetic Energy	2942.56242076	Eh
Virial Ratio	2.00277260
Dispersion correction	-0.023243139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.83960	2.92133	-0.91827
y	7.69073	-6.09842	1.59232
z	9.88300	-7.35144	2.53155
μ [Debye]			7.95199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72097138	Eh
Final Single Point Energy	-2950.74421452
CPCM Dielectric	-0.03686569	Eh
Nuclear Repulsion	3248.88495452	Eh
Dispersion correction	-0.023243139	Eh

Report data

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