Temephos_CONF888_water

Title:	Temephos_CONF888_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391897
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_CONF888_water
S	0.025101	-2.723553	0.754421
S	-5.544542	1.913823	2.350523
S	6.937977	-0.815854	0.079992
P	-5.868806	1.001621	0.699853
P	5.947791	0.556110	-0.813080
O	-4.617239	0.786661	-0.300201
O	4.528328	0.995677	-0.174377
O	-6.860645	1.799043	-0.251081
O	-6.395403	-0.502309	0.810927
O	6.706672	1.950792	-0.823180
O	5.489254	0.241037	-2.311007
C	-1.357876	-1.652273	0.466950
C	1.378743	-1.619094	0.453823
C	-3.554355	-0.041841	0.003173
C	3.505664	0.086612	0.018262
C	-2.439867	-2.140232	-0.256938
C	2.375061	-1.490878	1.413319
C	-1.391674	-0.355356	0.972638
C	1.463017	-0.899244	-0.735618
C	-3.550160	-1.338935	-0.479019
C	3.452640	-0.644275	1.191980
C	-2.485851	0.457534	0.731485
C	2.522877	-0.037255	-0.952865
C	-7.272088	1.295065	-1.533139
C	-7.330187	-0.890275	1.825312
C	6.150448	3.134765	-1.417026
C	6.318558	-0.526986	-3.192465
H	-2.418827	-3.142348	-0.664869
H	2.311116	-2.039531	2.343725
H	-0.559809	0.032465	1.545916
H	0.695748	-1.000071	-1.492038
H	-4.386691	-1.712530	-1.054856
H	4.223556	-0.532832	1.942509
H	-2.503867	1.474192	1.100980
H	2.580244	0.540486	-1.865894
H	-8.090991	1.928031	-1.863918
H	-7.625038	0.266727	-1.466864
H	-6.458601	1.357743	-2.254537
H	-7.499114	-1.956021	1.698061
H	-6.924977	-0.704140	2.819179
H	-8.276214	-0.361263	1.712591
H	6.975720	3.828251	-1.552974
H	5.698719	2.929065	-2.386730
H	5.410694	3.582615	-0.755302
H	7.290740	-0.056205	-3.335773
H	6.456984	-1.538053	-2.811571
H	5.798719	-0.569085	-4.145837

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	1.772720
S1	C12	1.772824
S2	P4	1.913628
S3	P5	1.913199
P4	O8	1.588679
P4	O6	1.616396
P4	O9	1.597325
P5	O10	1.587810
P5	O7	1.617416
P5	O11	1.597909
O6	C14	1.381367
O7	C15	1.381793
O8	C24	1.437690
O9	C25	1.432940
O10	C26	1.436604
O11	C27	1.433378
C12	C16	1.390260
C12	C18	1.392428
C13	C17	1.389144
C13	C19	1.392859
C14	C22	1.386187
C14	C20	1.383828
C15	C23	1.387192
C15	C21	1.383698
C16	H28	1.082168
C16	C20	1.387136
C17	C21	1.388130
C17	H29	1.082019
C18	C22	1.384257
C18	H30	1.082152
C19	H31	1.082146
C19	C23	1.383302
C20	H32	1.082102
C21	H33	1.081677
C22	H34	1.081871
C23	H35	1.081988
C24	H38	1.089084
C24	H36	1.086583
C24	H37	1.089241
C25	H40	1.089318
C25	H41	1.089737
C25	H39	1.086528
C26	H43	1.089356
C26	H42	1.086498
C26	H44	1.088891
C27	H45	1.089637
C27	H47	1.086703
C27	H46	1.089265

Solvation input


CPCM Dielectric	-0.03957917Eh
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	-2950.72040861	Eh
Nuclear Repulsion	3255.00016817	Eh
Electronic Energy	-6205.72057678	Eh
One Electron Energy	-10541.41364896	Eh
Two Electron Energy	4335.69307218	Eh
Potential Energy	-5893.27559901	Eh
Kinetic Energy	2942.55519040	Eh
Virial Ratio	2.00277487
Dispersion correction	-0.023747882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81807	5.15522	-1.66285
y	0.81550	-0.85458	-0.03908
z	-12.45607	9.32755	-3.12852
μ [Debye]			9.00608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72040861	Eh
Final Single Point Energy	-2950.74415649
CPCM Dielectric	-0.03957917	Eh
Nuclear Repulsion	3255.00016817	Eh
Dispersion correction	-0.023747882	Eh

Report data

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