Temephos_CONF373_water

Title:	Temephos_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392111
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_CONF373_water
S	0.125526	-3.428661	0.146408
S	-5.856987	-0.566422	2.001183
S	3.653325	2.347253	-0.893159
P	-5.277776	0.881960	0.887610
P	5.183768	1.208272	-0.717084
O	-4.275619	0.499316	-0.320207
O	4.987696	-0.333874	-1.168462
O	-4.465307	2.061887	1.581697
O	-6.394860	1.685017	0.087069
O	6.479363	1.592240	-1.558062
O	5.781129	1.003879	0.744141
C	-1.158693	-2.216050	0.015837
C	1.564564	-2.475622	-0.245718
C	-3.247929	-0.412984	-0.164921
C	3.841963	-1.036318	-0.845258
C	-0.962584	-0.882586	0.363794
C	2.603478	-2.403650	0.673207
C	-2.413578	-2.639441	-0.411293
C	1.680277	-1.835802	-1.477516
C	-2.005601	0.023569	0.265537
C	3.753598	-1.686254	0.372844
C	-3.465867	-1.740123	-0.490598
C	2.813111	-1.099272	-1.773406
C	-4.901633	2.629256	2.823541
C	-7.453836	0.995441	-0.589271
C	6.370426	2.102534	-2.893281
C	5.931935	2.109265	1.644703
H	0.003124	-0.536912	0.708114
H	2.518791	-2.895468	1.633206
H	-2.577491	-3.671669	-0.693195
H	0.880252	-1.898305	-2.203593
H	-1.845652	1.063768	0.517749
H	4.565663	-1.635881	1.086042
H	-4.438774	-2.068610	-0.831047
H	2.903933	-0.591143	-2.724168
H	-5.009098	1.861223	3.589175
H	-5.847264	3.156569	2.699695
H	-4.134159	3.335353	3.127930
H	-8.011732	0.361530	0.099627
H	-8.114682	1.758675	-0.990908
H	-7.065566	0.389708	-1.408303
H	5.969338	1.347613	-3.569368
H	5.738928	2.990099	-2.922503
H	7.376665	2.366591	-3.206448
H	6.286829	1.695545	2.584426
H	6.662521	2.824321	1.267422
H	4.979483	2.612605	1.808958

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	1.769993
S1	C12	1.771071
S2	P4	1.916596
S3	P5	1.915864
P4	O8	1.591883
P4	O9	1.591742
P4	O6	1.615412
P5	O11	1.591790
P5	O10	1.591616
P5	O7	1.618765
O6	C14	1.382950
O7	C15	1.382242
O8	C24	1.433340
O9	C25	1.433311
O10	C26	1.433554
O11	C27	1.433748
C12	C16	1.391998
C12	C18	1.391559
C13	C17	1.388865
C13	C19	1.392869
C14	C22	1.383785
C14	C20	1.385371
C15	C21	1.383473
C15	C23	1.387068
C16	C20	1.385156
C16	H28	1.081961
C17	C21	1.388399
C17	H29	1.081968
C18	H30	1.082511
C18	C22	1.386497
C19	C23	1.383235
C19	H31	1.082190
C20	H32	1.082224
C21	H33	1.081960
C22	H34	1.081831
C23	H35	1.081847
C24	H38	1.086389
C24	H37	1.089777
C24	H36	1.089779
C25	H41	1.090174
C25	H40	1.086534
C25	H39	1.089803
C26	H44	1.086424
C26	H43	1.089686
C26	H42	1.089895
C27	H46	1.089680
C27	H45	1.086367
C27	H47	1.089723

Solvation input


CPCM Dielectric	-0.03489450Eh
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	-2950.72206576	Eh
Nuclear Repulsion	3300.52348278	Eh
Electronic Energy	-6251.24554854	Eh
One Electron Energy	-10633.18619986	Eh
Two Electron Energy	4381.94065132	Eh
Potential Energy	-5893.29165346	Eh
Kinetic Energy	2942.56958770	Eh
Virial Ratio	2.00277053
Dispersion correction	-0.023296373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94502	-0.16342	0.78160
y	9.91033	-8.50659	1.40373
z	0.22563	-0.64627	-0.42064
μ [Debye]			4.22146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72206576	Eh
Final Single Point Energy	-2950.74536213
CPCM Dielectric	-0.0348945	Eh
Nuclear Repulsion	3300.52348278	Eh
Dispersion correction	-0.023296373	Eh

Report data

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