Temephos_CONF224_water

Title:	Temephos_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392157
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_CONF224_water
S	-0.161624	-3.021035	-0.490531
S	-6.606462	-0.840577	0.688936
S	5.629395	0.742914	-2.527452
P	-5.713903	0.831762	0.970783
P	5.696795	0.930457	-0.622602
O	-4.371592	1.088845	0.104043
O	5.012298	-0.249583	0.242403
O	-5.176316	1.131872	2.437716
O	-6.520817	2.160849	0.630133
O	7.136392	0.979983	0.052810
O	4.987638	2.198470	0.027565
C	-1.390355	-1.762485	-0.298521
C	1.347582	-2.122614	-0.276873
C	-3.394636	0.117064	-0.011595
C	3.787185	-0.832610	0.016334
C	-1.389588	-0.904116	0.797884
C	1.529900	-0.840481	-0.783534
C	-2.405085	-1.675207	-1.244108
C	2.401927	-2.755486	0.373248
C	-2.386041	0.046138	0.938304
C	2.738622	-0.183095	-0.621638
C	-3.421629	-0.742817	-1.094491
C	3.625779	-2.119677	0.504200
C	-5.908590	0.744206	3.607192
C	-7.243629	2.286066	-0.601727
C	8.205025	0.136702	-0.395761
C	5.157716	3.506819	-0.535449
H	-0.608619	-0.967592	1.544274
H	0.726700	-0.331749	-1.299965
H	-2.406636	-2.329655	-2.105731
H	2.276012	-3.748244	0.785842
H	-2.374177	0.725449	1.780303
H	2.835455	0.824764	-1.001058
H	-4.211846	-0.673243	-1.829839
H	4.445308	-2.616337	1.007025
H	-5.276425	0.979887	4.458263
H	-6.119892	-0.323878	3.599805
H	-6.840788	1.301411	3.686324
H	-7.743627	3.249622	-0.571118
H	-6.567975	2.259135	-1.456117
H	-7.988149	1.496747	-0.700982
H	8.410575	0.295041	-1.453508
H	9.079629	0.412571	0.185717
H	7.974512	-0.913540	-0.221455
H	4.843794	3.526834	-1.578323
H	4.527182	4.176320	0.042392
H	6.194001	3.833385	-0.459115

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	1.769326
S1	C12	1.769349
S2	P4	1.916460
S3	P5	1.915246
P4	O9	1.591736
P4	O8	1.590899
P4	O6	1.618372
P5	O11	1.591690
P5	O10	1.590935
P5	O7	1.615322
O6	C14	1.382814
O7	C15	1.375474
O8	C24	1.433243
O9	C25	1.433742
O10	C26	1.433288
O11	C27	1.434464
C12	C18	1.389759
C12	C16	1.392445
C13	C17	1.390615
C13	C19	1.390981
C14	C20	1.387300
C14	C22	1.383036
C15	C23	1.385860
C15	C21	1.388655
C16	C20	1.384059
C16	H28	1.082146
C17	C21	1.385415
C17	H29	1.081961
C18	H30	1.081988
C18	C22	1.387479
C19	C23	1.385357
C19	H31	1.082431
C20	H32	1.081927
C21	H33	1.081257
C22	H34	1.081675
C23	H35	1.082188
C24	H38	1.088913
C24	H36	1.086048
C24	H37	1.088810
C25	H40	1.089594
C25	H39	1.085990
C25	H41	1.089581
C26	H43	1.085888
C26	H42	1.089105
C26	H44	1.089278
C27	H47	1.089201
C27	H46	1.086142
C27	H45	1.089281

Solvation input


CPCM Dielectric	-0.03509190Eh
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	-2950.72100245	Eh
Nuclear Repulsion	3254.54297861	Eh
Electronic Energy	-6205.26398105	Eh
One Electron Energy	-10540.85422807	Eh
Two Electron Energy	4335.59024702	Eh
Potential Energy	-5893.29102252	Eh
Kinetic Energy	2942.57002007	Eh
Virial Ratio	2.00277002
Dispersion correction	-0.022868424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30137	-0.81013	0.49124
y	9.19984	-7.44330	1.75654
z	3.91298	-2.92852	0.98447
μ [Debye]			5.26828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72100245	Eh
Final Single Point Energy	-2950.74387087
CPCM Dielectric	-0.0350919	Eh
Nuclear Repulsion	3254.54297861	Eh
Dispersion correction	-0.022868424	Eh

Report data

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