Temephos_CONF637_water

Title:	Temephos_CONF637_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391985
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_CONF637_water
S	0.107988	-2.998035	0.224946
S	-6.521573	-0.864199	0.696034
S	5.392673	0.958243	2.055698
P	-5.825746	0.713757	-0.136337
P	5.649413	1.191226	0.174853
O	-4.245466	0.995031	0.060617
O	5.132470	-0.033187	-0.760997
O	-6.418293	2.114882	0.331471
O	-5.943336	0.824028	-1.720001
O	4.940211	2.495571	-0.389117
O	7.136053	1.341613	-0.375691
C	-1.180090	-1.787197	0.159434
C	1.566974	-2.035393	-0.054371
C	-3.264392	0.030957	0.076683
C	3.939455	-0.681657	-0.507874
C	-1.268092	-0.782193	1.119794
C	2.766184	-2.532344	0.450780
C	-2.146649	-1.876228	-0.833694
C	1.568634	-0.856548	-0.793130
C	-2.305863	0.131073	1.076261
C	3.954559	-1.859026	0.220676
C	-3.197663	-0.971036	-0.877813
C	2.753907	-0.170474	-1.009494
C	-6.693832	2.375517	1.713544
C	-7.163933	0.476399	-2.387831
C	5.069771	2.902821	-1.763286
C	8.136172	0.361106	-0.069148
H	-0.526487	-0.708585	1.904623
H	2.779815	-3.442447	1.037131
H	-2.082371	-2.648595	-1.588518
H	0.649722	-0.460421	-1.204509
H	-2.377221	0.915630	1.818406
H	4.885559	-2.246988	0.612214
H	-3.929206	-1.045473	-1.671223
H	2.750305	0.744846	-1.587894
H	-7.449300	1.689840	2.095906
H	-7.071855	3.392945	1.766144
H	-5.790631	2.297584	2.318776
H	-7.441214	-0.557226	-2.181562
H	-7.977243	1.137997	-2.090122
H	-6.978211	0.592948	-3.451908
H	6.036789	3.374020	-1.930943
H	4.946570	2.066043	-2.450165
H	4.281286	3.627186	-1.946520
H	8.214858	0.205839	1.007014
H	7.915970	-0.587262	-0.558784
H	9.078971	0.748300	-0.444840

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	1.770124
S1	C12	1.769058
S2	P4	1.914931
S3	P5	1.912531
P4	O8	1.591574
P4	O9	1.591848
P4	O6	1.617155
P5	O11	1.592424
P5	O10	1.588189
P5	O7	1.625495
O6	C14	1.375574
O7	C15	1.381256
O8	C24	1.433171
O9	C25	1.434120
O10	C26	1.439090
O11	C27	1.433737
C12	C16	1.392863
C12	C18	1.388692
C13	C17	1.392926
C13	C19	1.391202
C14	C20	1.388509
C14	C22	1.385462
C15	C21	1.384634
C15	C23	1.385083
C16	H28	1.082290
C16	C20	1.383083
C17	H29	1.082719
C17	C21	1.385114
C18	C22	1.387786
C18	H30	1.081870
C19	C23	1.386500
C19	H31	1.081919
C20	H32	1.082313
C21	H33	1.081932
C22	H34	1.081756
C23	H35	1.082760
C24	H38	1.090024
C24	H37	1.086659
C24	H36	1.089535
C25	H40	1.089870
C25	H41	1.086433
C25	H39	1.089868
C26	H43	1.089577
C26	H42	1.088697
C26	H44	1.086273
C27	H45	1.090149
C27	H47	1.086247
C27	H46	1.089786

Solvation input


CPCM Dielectric	-0.03924965Eh
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	-2950.72240937	Eh
Nuclear Repulsion	3262.20232327	Eh
Electronic Energy	-6212.92473265	Eh
One Electron Energy	-10555.99496594	Eh
Two Electron Energy	4343.07023329	Eh
Potential Energy	-5893.26932408	Eh
Kinetic Energy	2942.54691470	Eh
Virial Ratio	2.00277837
Dispersion correction	-0.023652450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05184	-0.04000	0.01183
y	6.61163	-5.49595	1.11568
z	-8.20161	5.92471	-2.27690
μ [Debye]			6.44493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72240937	Eh
Final Single Point Energy	-2950.74606182
CPCM Dielectric	-0.03924965	Eh
Nuclear Repulsion	3262.20232327	Eh
Dispersion correction	-0.023652450	Eh

Report data

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