Temephos_CONF133_water

Title:	Temephos_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392216
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_CONF133_water
S	-0.178993	-3.176260	-0.407320
S	-4.015974	2.433516	0.662720
S	5.876510	-0.510658	-2.026879
P	-5.454107	1.167655	0.664897
P	5.664937	0.618427	-0.495070
O	-5.101691	-0.317744	1.201481
O	4.151229	0.826680	0.035576
O	-6.117067	0.815691	-0.739088
O	-6.725068	1.504307	1.561158
O	6.378136	0.172704	0.857476
O	6.147800	2.129216	-0.626551
C	-1.620154	-2.265084	0.068086
C	1.096637	-1.957901	-0.259401
C	-3.937043	-0.956051	0.811282
C	3.166697	-0.132509	-0.074306
C	-2.783487	-2.431386	-0.673713
C	0.968206	-0.695703	-0.833840
C	-1.628217	-1.446718	1.195189
C	2.271973	-2.298018	0.399286
C	-3.950886	-1.780300	-0.299507
C	2.000065	0.220843	-0.735475
C	-2.783374	-0.777683	1.559785
C	3.316383	-1.388910	0.487434
C	-6.455989	1.853690	-1.668885
C	-6.581192	2.123142	2.846257
C	7.753308	-0.234949	0.853172
C	5.893286	2.889388	-1.814626
H	-2.784926	-3.058687	-1.555566
H	0.063679	-0.420705	-1.360479
H	-0.732278	-1.320046	1.788739
H	2.379646	-3.271718	0.858928
H	-4.856899	-1.913335	-0.875834
H	1.902664	1.204156	-1.177093
H	-2.790964	-0.136716	2.431095
H	4.219730	-1.661448	1.017381
H	-7.210136	2.521726	-1.253697
H	-6.860131	1.360997	-2.548661
H	-5.573992	2.428590	-1.949954
H	-6.007955	1.493080	3.526151
H	-6.099481	3.096215	2.757636
H	-7.585352	2.252039	3.240251
H	7.976438	-0.586325	1.856525
H	7.919795	-1.044656	0.143020
H	8.407376	0.602274	0.610785
H	6.331413	3.870391	-1.653213
H	6.359242	2.424213	-2.682647
H	4.823195	2.999557	-1.990652

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	1.770172
S1	C12	1.770084
S2	P4	1.915890
S3	P5	1.914689
P4	O8	1.592033
P4	O9	1.591213
P4	O6	1.618187
P5	O11	1.591517
P5	O7	1.617488
P5	O10	1.592703
O6	C14	1.384231
O7	C15	1.378920
O8	C24	1.434166
O9	C25	1.433575
O10	C26	1.434328
O11	C27	1.433234
C12	C16	1.389700
C12	C18	1.392892
C13	C19	1.389591
C13	C17	1.392702
C14	C22	1.386731
C14	C20	1.383268
C15	C21	1.386734
C15	C23	1.384378
C16	H28	1.082208
C16	C20	1.388079
C17	H29	1.082193
C17	C21	1.383642
C18	C22	1.383808
C18	H30	1.082153
C19	C23	1.387458
C19	H31	1.082107
C20	H32	1.081994
C21	H33	1.082321
C22	H34	1.081701
C23	H35	1.082200
C24	H38	1.089692
C24	H36	1.089675
C24	H37	1.086316
C25	H40	1.089390
C25	H39	1.089878
C25	H41	1.086362
C26	H42	1.086264
C26	H43	1.089798
C26	H44	1.089724
C27	H45	1.086451
C27	H46	1.089478
C27	H47	1.090054

Solvation input


CPCM Dielectric	-0.03549731Eh
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	-2950.72178338	Eh
Nuclear Repulsion	3277.33606577	Eh
Electronic Energy	-6228.05784915	Eh
One Electron Energy	-10586.77762659	Eh
Two Electron Energy	4358.71977744	Eh
Potential Energy	-5893.29214507	Eh
Kinetic Energy	2942.57036169	Eh
Virial Ratio	2.00277017
Dispersion correction	-0.023164017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39408	-0.04857	-0.44266
y	8.80541	-7.47084	1.33457
z	0.72828	-0.22885	0.49943
μ [Debye]			3.79270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72178338	Eh
Final Single Point Energy	-2950.7449474
CPCM Dielectric	-0.03549731	Eh
Nuclear Repulsion	3277.33606577	Eh
Dispersion correction	-0.023164017	Eh

Report data

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