Temephos_CONF574_water

Title:	Temephos_CONF574_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392019
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_CONF574_water
S	-0.009467	-3.295835	-0.399013
S	-3.981409	2.173373	0.691813
S	6.088124	2.855843	-1.062630
P	-5.401183	0.887553	0.677881
P	5.509053	1.116862	-0.511220
O	-5.026484	-0.596057	1.206789
O	3.936745	1.108446	-0.156038
O	-6.052704	0.537057	-0.731967
O	-6.682653	1.198892	1.568158
O	5.741221	-0.093879	-1.522664
O	6.130949	0.528914	0.831119
C	-1.492471	-2.451149	0.080689
C	1.175668	-1.980277	-0.336293
C	-3.846008	-1.207180	0.821206
C	3.074510	0.032263	-0.234291
C	-1.537476	-1.673228	1.235465
C	2.391897	-2.196058	0.298642
C	-2.638207	-2.613597	-0.688241
C	0.923772	-0.751062	-0.940663
C	-2.710803	-1.036252	1.599476
C	3.351808	-1.193680	0.346726
C	-3.824123	-1.994989	-0.315930
C	1.868437	0.256765	-0.883944
C	-6.362368	1.572337	-1.674490
C	-6.552489	1.782998	2.870786
C	5.524799	0.062280	-2.931274
C	7.551429	0.515517	1.028665
H	-0.654377	-1.551139	1.848971
H	2.597137	-3.144002	0.778731
H	-2.610805	-3.211123	-1.589925
H	-0.013195	-0.571522	-1.451715
H	-2.747104	-0.424550	2.490941
H	4.281588	-1.374786	0.868418
H	-4.716646	-2.123419	-0.913940
H	1.670480	1.217192	-1.341965
H	-7.128202	2.242185	-1.283975
H	-6.740131	1.077475	-2.564748
H	-5.472096	2.146288	-1.930403
H	-5.980580	1.137993	3.537845
H	-6.076234	2.761214	2.812823
H	-7.560302	1.895473	3.261006
H	4.478111	0.276103	-3.148120
H	6.150032	0.858062	-3.335136
H	5.800536	-0.881647	-3.393260
H	7.721655	0.165404	2.042782
H	8.037653	-0.162035	0.327264
H	7.970158	1.515892	0.918664

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	1.771771
S1	C12	1.772825
S2	P4	1.915538
S3	P5	1.914009
P4	O8	1.592168
P4	O9	1.591129
P4	O6	1.619025
P5	O7	1.611948
P5	O11	1.591952
P5	O10	1.594621
O6	C14	1.384077
O7	C15	1.381211
O8	C24	1.433892
O9	C25	1.433514
O10	C26	1.433669
O11	C27	1.434213
C12	C18	1.389372
C12	C16	1.393088
C13	C19	1.392725
C13	C17	1.388855
C14	C20	1.386943
C14	C22	1.383546
C15	C21	1.384706
C15	C23	1.388187
C16	C20	1.383813
C16	H28	1.082201
C17	C21	1.388705
C17	H29	1.082223
C18	H30	1.082045
C18	C22	1.388412
C19	H31	1.082273
C19	C23	1.382507
C20	H32	1.081761
C21	H33	1.081412
C22	H34	1.081992
C23	H35	1.082308
C24	H38	1.089723
C24	H36	1.089817
C24	H37	1.086348
C25	H40	1.089534
C25	H39	1.089990
C25	H41	1.086558
C26	H42	1.090091
C26	H43	1.089628
C26	H44	1.086490
C27	H47	1.090039
C27	H45	1.086273
C27	H46	1.089704

Solvation input


CPCM Dielectric	-0.03573742Eh
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	-2950.71983265	Eh
Nuclear Repulsion	3287.66837992	Eh
Electronic Energy	-6238.38821257	Eh
One Electron Energy	-10606.89210758	Eh
Two Electron Energy	4368.50389501	Eh
Potential Energy	-5893.27497087	Eh
Kinetic Energy	2942.55513822	Eh
Virial Ratio	2.00277470
Dispersion correction	-0.023586973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15627	0.46594	-0.69033
y	-0.35084	-0.75446	-1.10530
z	-2.07776	1.81457	-0.26318
μ [Debye]			3.37925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71983265	Eh
Final Single Point Energy	-2950.74341962
CPCM Dielectric	-0.03573742	Eh
Nuclear Repulsion	3287.66837992	Eh
Dispersion correction	-0.023586973	Eh

Report data

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