Coumaphos_CONF40_water

Title:	Coumaphos_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF40_water
Cl	6.082717	0.367737	-0.244705
S	-2.650502	2.140131	0.198544
P	-2.896863	0.253065	0.007686
O	-1.814332	-0.711745	0.738936
O	2.296278	0.655147	-1.189761
O	-4.237817	-0.259929	0.674818
O	-2.820963	-0.348308	-1.467756
O	4.129509	1.305457	-2.194868
C	2.326206	-0.490776	0.906311
C	1.634352	0.054988	-0.170495
C	3.770655	-0.412686	0.926990
C	-0.456661	-0.590802	0.743662
C	0.252465	0.015774	-0.276229
C	1.569414	-1.097626	1.916201
C	0.196848	-1.146050	1.843753
C	4.375551	0.195711	-0.118785
C	4.503993	-0.998566	2.081656
C	3.641959	0.758338	-1.238750
C	-4.657389	-1.649140	0.699022
C	-3.427895	0.319522	-2.595295
C	-4.580271	-2.190886	2.102999
C	-4.934705	0.339958	-2.525998
H	-0.221684	0.440817	-1.150361
H	2.061808	-1.534761	2.773251
H	-0.378307	-1.614634	2.630890
H	4.197263	-0.511827	3.008603
H	5.580722	-0.900835	1.989126
H	4.266483	-2.058378	2.181916
H	-4.060234	-2.248575	0.010895
H	-5.682675	-1.652208	0.332441
H	-3.087683	-0.243945	-3.461547
H	-3.022740	1.330301	-2.669715
H	-4.955663	-3.214406	2.107190
H	-3.556721	-2.209139	2.476155
H	-5.193852	-1.608919	2.790291
H	-5.306790	0.964730	-1.713774
H	-5.346002	-0.663453	-2.414869
H	-5.319279	0.757157	-3.456800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720426
S2	P3	1.912626
P3	O7	1.595099
P3	O6	1.583157
P3	O4	1.624025
O4	C12	1.363055
O5	C18	1.350521
O5	C10	1.355448
O6	C19	1.451390
O7	C20	1.444198
O8	C18	1.204660
C9	C11	1.446706
C9	C14	1.400314
C9	C10	1.391413
C10	C13	1.386481
C11	C16	1.352661
C11	C17	1.488050
C12	C15	1.394839
C12	C13	1.382379
C13	H23	1.081474
C14	C15	1.375329
C14	H24	1.080775
C15	H25	1.081646
C16	C18	1.452249
C17	H26	1.090976
C17	H28	1.090717
C17	H27	1.085108
C19	H29	1.090612
C19	H30	1.088854
C19	C21	1.506847
C20	C22	1.508541
C20	H31	1.087948
C20	H32	1.091496
C21	H34	1.089602
C21	H35	1.089742
C21	H33	1.090197
C22	H36	1.090181
C22	H38	1.090112
C22	H37	1.090114

Solvation input


CPCM Dielectric	-0.03989534Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24499435	Eh
Nuclear Repulsion	2303.34510731	Eh
Electronic Energy	-4422.59010166	Eh
One Electron Energy	-7494.07615820	Eh
Two Electron Energy	3071.48605653	Eh
Potential Energy	-4232.49665687	Eh
Kinetic Energy	2113.25166251	Eh
Virial Ratio	2.00283607
Dispersion correction	-0.018904224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48721	32.27236	-2.21485
y	-14.88086	11.40876	-3.47209
z	5.36351	-3.60304	1.76048
μ [Debye]			11.38438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24499435	Eh
Final Single Point Energy	-2119.26389858
CPCM Dielectric	-0.03989534	Eh
Nuclear Repulsion	2303.34510731	Eh
Dispersion correction	-0.018904224	Eh

Report data

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