Temephos_CONF816_water

Title:	Temephos_CONF816_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391921
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_CONF816_water
S	-0.078720	-2.641233	-0.518944
S	-6.839095	-0.864475	0.118547
S	6.864608	-1.169207	-0.788883
P	-6.013510	0.864331	0.151771
P	6.099339	0.419317	-0.043758
O	-4.562737	0.961919	0.859519
O	4.660766	0.896792	-0.611935
O	-6.782151	2.024012	0.924420
O	-5.693868	1.543316	-1.251754
O	5.769773	0.383592	1.518814
O	6.975552	1.712106	-0.330467
C	-1.397988	-1.534234	-0.108190
C	1.316183	-1.550829	-0.535402
C	-3.530676	0.108301	0.513620
C	3.562691	0.056930	-0.571759
C	-1.564677	-0.324340	-0.776789
C	1.554376	-0.660862	0.509016
C	-2.310118	-1.915237	0.868589
C	2.214124	-1.631591	-1.593097
C	-2.626568	0.504644	-0.460294
C	2.674503	0.151848	0.489182
C	-3.389418	-1.098402	1.174894
C	3.349125	-0.833574	-1.608767
C	-7.473881	1.775073	2.154583
C	-6.643980	1.508222	-2.325058
C	6.657154	-0.231768	2.460464
C	6.594262	3.023852	0.119115
H	-0.864736	-0.019944	-1.543866
H	0.866411	-0.594012	1.341713
H	-2.181250	-2.846831	1.403900
H	2.031657	-2.311046	-2.415203
H	-2.746919	1.452288	-0.968473
H	2.851673	0.854897	1.292298
H	-4.095850	-1.390667	1.939919
H	4.043815	-0.889748	-2.435777
H	-6.771611	1.550113	2.956740
H	-8.181544	0.953337	2.048518
H	-8.015177	2.685846	2.395092
H	-6.948919	0.485574	-2.545730
H	-7.522193	2.107230	-2.086463
H	-6.145802	1.929752	-3.193570
H	6.878738	-1.259868	2.175603
H	7.586270	0.330744	2.546214
H	6.144510	-0.226981	3.418405
H	6.235829	3.012177	1.147704
H	7.487259	3.640182	0.064197
H	5.828308	3.442733	-0.531420

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	1.770595
S1	C12	1.770490
S2	P4	1.916107
S3	P5	1.914225
P4	O6	1.617150
P4	O9	1.591563
P4	O8	1.591432
P5	O11	1.587846
P5	O7	1.618734
P5	O10	1.597348
O6	C14	1.383279
O7	C15	1.383022
O8	C24	1.433095
O9	C25	1.433850
O10	C26	1.432766
O11	C27	1.438118
C12	C16	1.392355
C12	C18	1.389691
C13	C17	1.392690
C13	C19	1.389798
C14	C22	1.383246
C14	C20	1.386725
C15	C21	1.386897
C15	C23	1.383472
C16	H28	1.082119
C16	C20	1.383834
C17	H29	1.082196
C17	C21	1.384043
C18	C22	1.387779
C18	H30	1.082142
C19	C23	1.387553
C19	H31	1.082040
C20	H32	1.082016
C21	H33	1.081972
C22	H34	1.081540
C23	H35	1.081525
C24	H36	1.089608
C24	H38	1.086441
C24	H37	1.089627
C25	H41	1.086362
C25	H40	1.089494
C25	H39	1.089721
C26	H44	1.086498
C26	H42	1.089603
C26	H43	1.089509
C27	H45	1.089314
C27	H46	1.086426
C27	H47	1.088734

Solvation input


CPCM Dielectric	-0.03695478Eh
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	-2950.72112420	Eh
Nuclear Repulsion	3245.52006147	Eh
Electronic Energy	-6196.24118567	Eh
One Electron Energy	-10522.69686255	Eh
Two Electron Energy	4326.45567687	Eh
Potential Energy	-5893.28619716	Eh
Kinetic Energy	2942.56507296	Eh
Virial Ratio	2.00277175
Dispersion correction	-0.023233032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04742	2.34222	-0.70520
y	11.52136	-8.75015	2.77120
z	6.75844	-5.14132	1.61712
μ [Debye]			8.35009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7211242	Eh
Final Single Point Energy	-2950.74435724
CPCM Dielectric	-0.03695478	Eh
Nuclear Repulsion	3245.52006147	Eh
Dispersion correction	-0.023233032	Eh

Report data

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