Temephos_CONF640_water

Title:	Temephos_CONF640_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391981
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_CONF640_water
S	0.107979	-2.997285	0.232457
S	-6.512991	-0.866475	0.683911
S	5.406532	0.956288	2.061829
P	-5.822900	0.714462	-0.147472
P	5.656835	1.193491	0.180386
O	-4.241676	0.997944	0.044224
O	5.126504	-0.023534	-0.756065
O	-6.416624	2.113289	0.324888
O	-5.943600	0.828256	-1.730288
O	4.957376	2.506029	-0.374437
O	7.142153	1.333299	-0.376448
C	-1.182151	-1.789674	0.161692
C	1.564728	-2.031285	-0.045723
C	-3.262473	0.031783	0.067012
C	3.934743	-0.672887	-0.499231
C	-1.280017	-0.791176	1.127468
C	2.766753	-2.532586	0.448022
C	-2.137137	-1.870931	-0.843147
C	1.562044	-0.844168	-0.771317
C	-2.316233	0.123637	1.078332
C	3.954061	-1.857131	0.217756
C	-3.186291	-0.963888	-0.893256
C	2.746104	-0.156110	-0.987599
C	-6.699861	2.368338	1.706824
C	-7.164833	0.480349	-2.397849
C	5.073012	2.918138	-1.748331
C	8.137739	0.345375	-0.079686
H	-0.547494	-0.723548	1.921102
H	2.784162	-3.448682	1.024938
H	-2.065248	-2.638067	-1.602515
H	0.640982	-0.442794	-1.172565
H	-2.394487	0.903064	1.824952
H	4.886851	-2.249994	0.599963
H	-3.909114	-1.032600	-1.695012
H	2.739072	0.765493	-1.555887
H	-7.075784	3.385976	1.760889
H	-5.800633	2.285377	2.316613
H	-7.458936	1.682517	2.081166
H	-7.438892	-0.554346	-2.194665
H	-7.978392	1.139276	-2.096388
H	-6.980286	0.601202	-3.461410
H	6.039458	3.387569	-1.924111
H	4.940599	2.084273	-2.437000
H	4.284279	3.645087	-1.920311
H	8.220558	0.183929	0.995187
H	7.909822	-0.599027	-0.573284
H	9.081197	0.728809	-0.457602

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	1.769932
S1	C12	1.768550
S2	P4	1.914885
S3	P5	1.912785
P4	O8	1.591336
P4	O9	1.591485
P4	O6	1.617831
P5	O11	1.592413
P5	O10	1.587396
P5	O7	1.624605
O6	C14	1.375800
O7	C15	1.381274
O8	C24	1.433534
O9	C25	1.434603
O10	C26	1.439024
O11	C27	1.433615
C12	C16	1.392587
C12	C18	1.388633
C13	C17	1.392821
C13	C19	1.391309
C14	C20	1.388011
C14	C22	1.385380
C15	C21	1.384513
C15	C23	1.385072
C16	H28	1.082136
C16	C20	1.383127
C17	H29	1.082759
C17	C21	1.385266
C18	C22	1.387790
C18	H30	1.081807
C19	C23	1.386434
C19	H31	1.081876
C20	H32	1.082161
C21	H33	1.081906
C22	H34	1.081669
C23	H35	1.082752
C24	H37	1.089650
C24	H36	1.086199
C24	H38	1.089347
C25	H40	1.089469
C25	H41	1.086198
C25	H39	1.089489
C26	H43	1.089555
C26	H42	1.088707
C26	H44	1.086339
C27	H45	1.090081
C27	H47	1.086257
C27	H46	1.089716

Solvation input


CPCM Dielectric	-0.03937409Eh
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	-2950.72247760	Eh
Nuclear Repulsion	3261.86802720	Eh
Electronic Energy	-6212.59050479	Eh
One Electron Energy	-10555.33235168	Eh
Two Electron Energy	4342.74184689	Eh
Potential Energy	-5893.27537868	Eh
Kinetic Energy	2942.55290108	Eh
Virial Ratio	2.00277636
Dispersion correction	-0.023654062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03221	0.00181	-0.03040
y	6.59257	-5.47991	1.11266
z	-8.21014	5.92524	-2.28490
μ [Debye]			6.46022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7224776	Eh
Final Single Point Energy	-2950.74613166
CPCM Dielectric	-0.03937409	Eh
Nuclear Repulsion	3261.8680272	Eh
Dispersion correction	-0.023654062	Eh

Report data

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