Temephos_CONF493_water

Title:	Temephos_CONF493_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392067
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_CONF493_water
S	-0.002023	-2.588608	-0.693715
S	-6.722435	-1.127416	0.180389
S	5.505127	1.723923	-2.170763
P	-5.992389	0.488819	0.906792
P	5.996638	0.845817	-0.539298
O	-4.596894	1.001666	0.269454
O	4.817988	0.611562	0.543478
O	-5.618550	0.491489	2.453086
O	-6.863953	1.812624	0.770457
O	6.585707	-0.628120	-0.651243
O	7.077245	1.574235	0.372675
C	-1.349330	-1.480348	-0.397176
C	1.400711	-1.581675	-0.305406
C	-3.533347	0.144846	0.059081
C	3.688243	-0.123359	0.226409
C	-2.301532	-1.298042	-1.392510
C	2.489219	-2.189705	0.310662
C	-1.501210	-0.846981	0.833510
C	1.468280	-0.236177	-0.656274
C	-3.407252	-0.491927	-1.161954
C	3.642989	-1.464084	0.565918
C	-2.589917	-0.024392	1.062125
C	2.609177	0.499076	-0.381159
C	-6.493732	-0.084428	3.431266
C	-7.546860	2.123857	-0.450699
C	7.524137	-0.973440	-1.678096
C	7.080952	2.997456	0.539880
H	-2.185424	-1.779832	-2.354136
H	2.442752	-3.230966	0.602200
H	-0.769277	-0.990182	1.617488
H	0.633683	0.248386	-1.145715
H	-4.147275	-0.342088	-1.936398
H	4.485715	-1.936882	1.052633
H	-2.698976	0.483907	2.010966
H	2.655797	1.548337	-0.639240
H	-7.426873	0.473249	3.496286
H	-5.974115	-0.027496	4.383072
H	-6.707020	-1.127092	3.199255
H	-8.083644	3.051444	-0.277181
H	-6.842994	2.265548	-1.270004
H	-8.255992	1.339798	-0.712787
H	8.444533	-0.399916	-1.577115
H	7.744792	-2.029284	-1.551548
H	7.097833	-0.809574	-2.666616
H	6.177337	3.335850	1.044891
H	7.944154	3.233447	1.155423
H	7.173878	3.502930	-0.420143

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	1.769848
S1	C12	1.769580
S2	P4	1.916467
S3	P5	1.916855
P4	O6	1.617596
P4	O8	1.590845
P4	O9	1.590808
P5	O11	1.590597
P5	O7	1.617558
P5	O10	1.591234
O6	C14	1.381857
O7	C15	1.384545
O8	C24	1.433339
O9	C25	1.433335
O10	C26	1.433291
O11	C27	1.433014
C12	C16	1.389465
C12	C18	1.392411
C13	C17	1.390716
C13	C19	1.392135
C14	C22	1.387371
C14	C20	1.382862
C15	C23	1.385983
C15	C21	1.383784
C16	H28	1.081817
C16	C20	1.387658
C17	C21	1.386675
C17	H29	1.082302
C18	C22	1.383546
C18	H30	1.082060
C19	C23	1.384894
C19	H31	1.082084
C20	H32	1.081596
C21	H33	1.081950
C22	H34	1.081925
C23	H35	1.081540
C24	H37	1.085900
C24	H38	1.089252
C24	H36	1.089029
C25	H40	1.089387
C25	H39	1.085663
C25	H41	1.089177
C26	H42	1.089154
C26	H43	1.086052
C26	H44	1.088926
C27	H46	1.086141
C27	H45	1.089067
C27	H47	1.088937

Solvation input


CPCM Dielectric	-0.03423331Eh
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	-2950.72146004	Eh
Nuclear Repulsion	3241.50084439	Eh
Electronic Energy	-6192.22230444	Eh
One Electron Energy	-10515.00252218	Eh
Two Electron Energy	4322.78021774	Eh
Potential Energy	-5893.31366859	Eh
Kinetic Energy	2942.59220855	Eh
Virial Ratio	2.00276262
Dispersion correction	-0.022890392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67858	-1.28943	0.38915
y	5.26238	-4.24136	1.02102
z	3.68581	-2.64462	1.04118
μ [Debye]			3.83633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72146004	Eh
Final Single Point Energy	-2950.74435043
CPCM Dielectric	-0.03423331	Eh
Nuclear Repulsion	3241.50084439	Eh
Dispersion correction	-0.022890392	Eh

Report data

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