Temephos_CONF736_water

Title:	Temephos_CONF736_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391945
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_CONF736_water
S	-0.129595	-3.721585	-0.462639
S	-3.129344	2.109556	1.606293
S	6.402559	2.014835	0.213990
P	-4.671920	1.480911	0.668587
P	4.940442	1.009869	-0.501742
O	-4.733937	-0.124057	0.408793
O	4.655393	-0.324990	0.362180
O	-4.852319	2.160179	-0.753711
O	-6.102957	1.694559	1.330687
O	3.539383	1.762655	-0.622570
O	5.088424	0.394833	-1.962396
C	-1.481548	-2.607671	-0.200662
C	1.266328	-2.657968	-0.215845
C	-3.630491	-0.916053	0.200811
C	3.521504	-1.097086	0.148633
C	-2.356016	-2.831001	0.856036
C	1.257941	-1.626680	0.718926
C	-1.697191	-1.536217	-1.063406
C	2.419404	-2.910122	-0.952348
C	-3.435914	-1.984920	1.059033
C	2.381645	-0.836750	0.892008
C	-2.767072	-0.681588	-0.861076
C	3.554173	-2.134421	-0.766767
C	-5.911525	1.799016	-1.656642
C	-6.353523	1.275908	2.678587
C	3.111737	2.719182	0.353847
C	5.367421	1.241716	-3.085595
H	-2.191404	-3.658223	1.533494
H	0.376135	-1.425636	1.312846
H	-1.028334	-1.362610	-1.896139
H	2.438158	-3.705794	-1.686181
H	-4.118196	-2.151810	1.882391
H	2.374193	-0.032365	1.616583
H	-2.936177	0.144193	-1.540669
H	4.449805	-2.339907	-1.337710
H	-6.869766	2.169814	-1.296343
H	-5.965415	0.720829	-1.802345
H	-5.679302	2.272035	-2.606715
H	-5.658876	1.753184	3.369669
H	-7.367050	1.585042	2.917725
H	-6.276442	0.192867	2.774295
H	3.081886	2.287013	1.354056
H	3.767591	3.589326	0.354289
H	2.108226	3.023254	0.067900
H	6.251618	1.853486	-2.904856
H	5.553061	0.587154	-3.932432
H	4.517585	1.886005	-3.308845

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	1.772227
S1	C12	1.771218
S2	P4	1.911551
S3	P5	1.913117
P4	O9	1.591191
P4	O8	1.586468
P4	O6	1.627041
P5	O11	1.591753
P5	O10	1.595071
P5	O7	1.615383
O6	C14	1.374084
O7	C15	1.388322
O8	C24	1.437929
O9	C25	1.433487
O10	C26	1.432206
O11	C27	1.434094
C12	C18	1.392423
C12	C16	1.389669
C13	C19	1.391259
C13	C17	1.391913
C14	C20	1.384515
C14	C22	1.388550
C15	C21	1.385518
C15	C23	1.383867
C16	C20	1.386809
C16	H28	1.081824
C17	H29	1.082008
C17	C21	1.384434
C18	H30	1.082106
C18	C22	1.384187
C19	H31	1.082569
C19	C23	1.387030
C20	H32	1.082257
C21	H33	1.082636
C22	H34	1.082755
C23	H35	1.081830
C24	H38	1.086422
C24	H36	1.088822
C24	H37	1.089321
C25	H41	1.089991
C25	H40	1.086272
C25	H39	1.089918
C26	H43	1.089631
C26	H44	1.086858
C26	H42	1.089990
C27	H45	1.090291
C27	H46	1.086299
C27	H47	1.089573

Solvation input


CPCM Dielectric	-0.04011099Eh
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	-2950.72193378	Eh
Nuclear Repulsion	3351.46662107	Eh
Electronic Energy	-6302.18855485	Eh
One Electron Energy	-10734.00008299	Eh
Two Electron Energy	4431.81152814	Eh
Potential Energy	-5893.27092498	Eh
Kinetic Energy	2942.54899120	Eh
Virial Ratio	2.00277750
Dispersion correction	-0.024530515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73357	9.14969	-3.58388
y	4.45093	-4.66131	-0.21038
z	-5.05418	3.80868	-1.24550
μ [Debye]			9.65874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72193378	Eh
Final Single Point Energy	-2950.74646429
CPCM Dielectric	-0.04011099	Eh
Nuclear Repulsion	3351.46662107	Eh
Dispersion correction	-0.024530515	Eh

Report data

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