Temephos_CONF732_water

Title:	Temephos_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391946
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_CONF732_water
S	0.147595	-3.350846	-0.153203
S	-6.354050	-0.963818	0.118188
S	3.490402	2.466349	-0.559736
P	-5.414823	0.689374	0.366776
P	5.108184	1.519097	-0.186239
O	-4.034517	0.612066	1.209137
O	5.059435	-0.081374	-0.480985
O	-6.075173	1.815050	1.273776
O	-5.047271	1.487105	-0.966211
O	6.424283	1.903725	-0.994806
O	5.576805	1.671993	1.322469
C	-1.070451	-2.129302	0.252457
C	1.613534	-2.360328	-0.232736
C	-3.061612	-0.313196	0.870733
C	3.908845	-0.828120	-0.374402
C	-2.082406	-2.477107	1.140977
C	2.328025	-2.286114	-1.421524
C	-1.063866	-0.862414	-0.324819
C	2.070420	-1.681426	0.894014
C	-3.088670	-1.572320	1.444520
C	3.482525	-1.519722	-1.494484
C	-2.055831	0.051437	-0.010142
C	3.213498	-0.905192	0.824942
C	-7.451232	2.172627	1.091844
C	-4.945555	0.868633	-2.253671
C	6.416694	1.944962	-2.428044
C	6.741452	1.012229	1.847098
H	-2.088830	-3.452932	1.609114
H	1.979001	-2.809615	-2.301678
H	-0.286048	-0.577889	-1.021249
H	1.528971	-1.747340	1.828579
H	-3.870105	-1.841172	2.142239
H	4.035548	-1.448782	-2.421987
H	-2.044536	1.040612	-0.449459
H	3.564225	-0.380222	1.704495
H	-7.685727	2.900983	1.862884
H	-8.100004	1.304708	1.209032
H	-7.615211	2.620747	0.112092
H	-4.011253	0.315688	-2.344912
H	-5.783614	0.197391	-2.437894
H	-4.962667	1.672848	-2.984691
H	6.253535	0.952562	-2.847878
H	5.648560	2.626078	-2.794410
H	7.393423	2.308056	-2.734663
H	6.732719	-0.053887	1.623891
H	7.651280	1.463529	1.454672
H	6.710576	1.147515	2.924480

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	1.770996
S1	C12	1.772108
S2	P4	1.917547
S3	P5	1.911545
P4	O8	1.589295
P4	O6	1.618886
P4	O9	1.596347
P5	O11	1.587193
P5	O10	1.591803
P5	O7	1.628115
O6	C14	1.384620
O7	C15	1.375808
O8	C24	1.433352
O9	C25	1.431924
O10	C26	1.433851
O11	C27	1.437681
C12	C16	1.390859
C12	C18	1.392227
C13	C19	1.392558
C13	C17	1.388964
C14	C20	1.383964
C14	C22	1.385819
C15	C23	1.388479
C15	C21	1.383707
C16	H28	1.082325
C16	C20	1.386847
C17	C21	1.387642
C17	H29	1.081916
C18	C22	1.384969
C18	H30	1.082114
C19	C23	1.383451
C19	H31	1.082092
C20	H32	1.081542
C21	H33	1.082187
C22	H34	1.082402
C23	H35	1.082689
C24	H36	1.086275
C24	H37	1.089918
C24	H38	1.089777
C25	H39	1.089492
C25	H41	1.086943
C25	H40	1.089425
C26	H44	1.086210
C26	H43	1.090033
C26	H42	1.089834
C27	H45	1.089266
C27	H47	1.086282
C27	H46	1.088787

Solvation input


CPCM Dielectric	-0.03857295Eh
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	-2950.72010197	Eh
Nuclear Repulsion	3313.05624035	Eh
Electronic Energy	-6263.77634233	Eh
One Electron Energy	-10657.83109080	Eh
Two Electron Energy	4394.05474847	Eh
Potential Energy	-5893.27783948	Eh
Kinetic Energy	2942.55773751	Eh
Virial Ratio	2.00277390
Dispersion correction	-0.024344936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17337	-3.19284	1.98054
y	3.92569	-3.77065	0.15504
z	-5.64097	4.51624	-1.12473
μ [Debye]			5.80265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72010197	Eh
Final Single Point Energy	-2950.74444691
CPCM Dielectric	-0.03857295	Eh
Nuclear Repulsion	3313.05624035	Eh
Dispersion correction	-0.024344936	Eh

Report data

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