Temephos_CONF46_water

Title:	Temephos_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392086
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_CONF46_water
S	-0.043000	-3.176314	-0.343644
S	-4.616358	0.985756	2.798664
S	4.626104	1.333574	-2.532726
P	-5.573207	0.848976	1.145616
P	5.601940	0.888447	-0.946483
O	-4.702695	0.464680	-0.163181
O	4.752295	0.235595	0.266256
O	-6.315400	2.160053	0.633693
O	-6.729441	-0.239823	1.035409
O	6.764162	-0.190912	-1.075589
O	6.341140	2.077056	-0.187649
C	-1.406203	-2.051177	-0.271647
C	1.361094	-2.115210	-0.168495
C	-3.625315	-0.393890	-0.162170
C	3.641621	-0.561830	0.087632
C	-1.395920	-0.823363	-0.929203
C	1.391689	-1.062219	0.742105
C	-2.545277	-2.446787	0.419924
C	2.489560	-2.393648	-0.930626
C	-2.494368	0.014762	-0.853789
C	2.521724	-0.270856	0.852342
C	-3.665536	-1.629148	0.463081
C	3.639644	-1.630419	-0.793275
C	-5.713818	3.453370	0.775815
C	-7.711305	-0.370823	2.073434
C	7.724457	-0.106400	-2.136471
C	5.735442	3.372711	-0.079945
H	-0.526555	-0.503573	-1.488476
H	0.530238	-0.839276	1.357720
H	-2.570225	-3.397632	0.936393
H	2.482103	-3.206413	-1.645322
H	-2.479310	0.978178	-1.346659
H	2.536556	0.561767	1.543653
H	-4.548351	-1.969919	0.987313
H	4.512858	-1.879169	-1.381400
H	-5.573389	3.702561	1.826707
H	-6.401503	4.163299	0.325453
H	-4.756389	3.503698	0.257721
H	-8.306763	0.536899	2.167337
H	-8.357961	-1.194898	1.785588
H	-7.240453	-0.598711	3.029329
H	8.390222	-0.956462	-2.018536
H	7.236312	-0.162644	-3.109127
H	8.303323	0.814550	-2.071145
H	5.563405	3.804682	-1.064967
H	4.793476	3.324172	0.466017
H	6.435353	3.995344	0.469623

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	1.768643
S1	C12	1.769022
S2	P4	1.914899
S3	P5	1.914827
P4	O9	1.592013
P4	O8	1.591175
P4	O6	1.618155
P5	O11	1.592180
P5	O7	1.618286
P5	O10	1.591366
O6	C14	1.377640
O7	C15	1.378909
O8	C24	1.433446
O9	C25	1.434822
O10	C26	1.433450
O11	C27	1.434291
C12	C16	1.392843
C12	C18	1.390060
C13	C17	1.392451
C13	C19	1.389895
C14	C22	1.385070
C14	C20	1.387218
C15	C23	1.384877
C15	C21	1.386945
C16	H28	1.082057
C16	C20	1.383737
C17	C21	1.383975
C17	H29	1.082027
C18	C22	1.387579
C18	H30	1.082344
C19	C23	1.387111
C19	H31	1.082328
C20	H32	1.082274
C21	H33	1.082309
C22	H34	1.081807
C23	H35	1.081790
C24	H36	1.089124
C24	H37	1.086156
C24	H38	1.089782
C25	H41	1.089665
C25	H40	1.086333
C25	H39	1.089655
C26	H43	1.089729
C26	H44	1.089726
C26	H42	1.086166
C27	H46	1.089830
C27	H47	1.086081
C27	H45	1.089249

Solvation input


CPCM Dielectric	-0.03568295Eh
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	-2950.72095122	Eh
Nuclear Repulsion	3266.74412356	Eh
Electronic Energy	-6217.46507478	Eh
One Electron Energy	-10565.35304739	Eh
Two Electron Energy	4347.88797261	Eh
Potential Energy	-5893.27997891	Eh
Kinetic Energy	2942.55902769	Eh
Virial Ratio	2.00277375
Dispersion correction	-0.023005822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03712	0.01600	-0.02112
y	8.52179	-7.22754	1.29425
z	0.72608	-0.61750	0.10858
μ [Debye]			3.30172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72095122	Eh
Final Single Point Energy	-2950.74395704
CPCM Dielectric	-0.03568295	Eh
Nuclear Repulsion	3266.74412356	Eh
Dispersion correction	-0.023005822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License