Temephos_CONF664_water

Title:	Temephos_CONF664_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391974
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_CONF664_water
S	0.192102	-2.890600	0.567090
S	-6.194402	-1.040940	1.879601
S	4.875903	2.309046	0.702226
P	-5.879794	0.440263	0.712235
P	5.759150	1.210869	-0.595271
O	-4.748795	0.195488	-0.431790
O	4.812830	0.208120	-1.442141
O	-5.448929	1.756543	1.489435
O	-7.072341	0.965127	-0.199649
O	6.526637	1.949378	-1.778862
O	6.870297	0.193934	-0.076417
C	-1.247793	-1.915717	0.238909
C	1.519880	-1.873347	-0.012110
C	-3.591393	-0.508906	-0.176290
C	3.730884	-0.467147	-0.917018
C	-2.322265	-2.522487	-0.402141
C	2.703924	-1.879890	0.717060
C	-1.357100	-0.598085	0.675768
C	1.451522	-1.153683	-1.202066
C	-3.504812	-1.824273	-0.596951
C	3.817791	-1.190918	0.261214
C	-2.525312	0.112777	0.457950
C	2.549235	-0.433315	-1.642828
C	-5.217115	3.004821	0.813966
C	-7.808549	0.074588	-1.047070
C	5.929083	3.066178	-2.452202
C	7.867011	0.614674	0.866539
H	-2.242302	-3.543360	-0.752122
H	2.769143	-2.425887	1.649277
H	-0.531329	-0.118920	1.185299
H	0.542711	-1.144906	-1.789486
H	-4.343396	-2.296337	-1.091824
H	4.736710	-1.234069	0.830392
H	-2.603828	1.142310	0.783743
H	2.495254	0.133604	-2.563304
H	-4.667379	3.633195	1.508832
H	-6.162476	3.484198	0.565479
H	-4.623247	2.874246	-0.090007
H	-7.178382	-0.317935	-1.844807
H	-8.228159	-0.752037	-0.473554
H	-8.616529	0.655955	-1.482150
H	4.961757	2.801173	-2.878871
H	5.809548	3.909671	-1.773156
H	6.607861	3.342565	-3.254509
H	8.490611	-0.252803	1.063589
H	8.484286	1.414006	0.456783
H	7.407170	0.947965	1.796283

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	1.770105
S1	C12	1.769575
S2	P4	1.911984
S3	P5	1.915624
P4	O8	1.588168
P4	O6	1.627227
P4	O9	1.590341
P5	O11	1.593115
P5	O7	1.618090
P5	O10	1.592269
O6	C14	1.378779
O7	C15	1.379256
O8	C24	1.438122
O9	C25	1.432894
O10	C26	1.434468
O11	C27	1.435140
C12	C16	1.390541
C12	C18	1.392461
C13	C17	1.390573
C13	C19	1.392331
C14	C20	1.383706
C14	C22	1.387544
C15	C23	1.387169
C15	C21	1.385506
C16	C20	1.387037
C16	H28	1.082156
C17	C21	1.386787
C17	H29	1.082310
C18	H30	1.082182
C18	C22	1.384734
C19	H31	1.082163
C19	C23	1.384982
C20	H32	1.082112
C21	H33	1.081775
C22	H34	1.082702
C23	H35	1.082399
C24	H37	1.088694
C24	H36	1.086233
C24	H38	1.089448
C25	H41	1.086330
C25	H39	1.089756
C25	H40	1.090093
C26	H44	1.086658
C26	H43	1.089437
C26	H42	1.089951
C27	H47	1.089477
C27	H46	1.089890
C27	H45	1.086380

Solvation input


CPCM Dielectric	-0.03984990Eh
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	-2950.72229022	Eh
Nuclear Repulsion	3255.17918022	Eh
Electronic Energy	-6205.90147044	Eh
One Electron Energy	-10541.88808922	Eh
Two Electron Energy	4335.98661879	Eh
Potential Energy	-5893.25307444	Eh
Kinetic Energy	2942.53078422	Eh
Virial Ratio	2.00278383
Dispersion correction	-0.023618738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98719	-2.17601	0.81118
y	9.93550	-8.19587	1.73963
z	-8.03729	5.61519	-2.42210
μ [Debye]			7.85531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72229022	Eh
Final Single Point Energy	-2950.74590896
CPCM Dielectric	-0.0398499	Eh
Nuclear Repulsion	3255.17918022	Eh
Dispersion correction	-0.023618738	Eh

Report data

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