Coumaphos_CONF30_water

Title:	Coumaphos_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385491
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_CONF30_water
Cl	5.813233	0.002468	-0.426714
S	-4.974293	0.225780	0.480153
P	-3.215325	-0.254898	-0.096671
O	-2.118740	0.564248	0.787564
O	2.042016	-0.860078	-1.027244
O	-2.780199	-1.779282	-0.012353
O	-2.823754	0.000492	-1.615014
O	3.888198	-1.563354	-1.969571
C	2.035247	0.763330	0.722796
C	1.361690	-0.089879	-0.143834
C	3.479222	0.826001	0.668918
C	-0.755667	0.567549	0.706862
C	-0.019692	-0.208809	-0.170794
C	1.255350	1.526125	1.601340
C	-0.116470	1.434012	1.596995
C	4.103131	0.038032	-0.237102
C	4.190974	1.744407	1.599274
C	3.387771	-0.846889	-1.139850
C	-3.200203	-2.650588	1.061134
C	-3.306797	1.145198	-2.353455
C	-2.549264	-2.312075	2.379925
C	-2.723461	2.449266	-1.867239
H	-0.461769	-0.898090	-0.875643
H	1.729490	2.204110	2.297121
H	-0.706058	2.031877	2.278758
H	3.955784	1.490402	2.633757
H	3.862696	2.772244	1.438539
H	5.269084	1.711334	1.480728
H	-2.911823	-3.645659	0.728880
H	-4.288994	-2.622112	1.136196
H	-4.397422	1.158779	-2.310476
H	-3.012086	0.946877	-3.381569
H	-2.896511	-1.360940	2.783609
H	-2.808478	-3.086109	3.103130
H	-1.461996	-2.284367	2.296853
H	-1.633052	2.426397	-1.863679
H	-3.074768	2.714853	-0.870031
H	-3.038440	3.243983	-2.544389

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	1.720949
S2	P3	1.912523
P3	O7	1.588684
P3	O6	1.587511
P3	O4	1.629531
O4	C12	1.365464
O5	C18	1.350522
O5	C10	1.355162
O6	C19	1.444975
O7	C20	1.445330
O8	C18	1.205067
C9	C11	1.446338
C9	C10	1.390213
C9	C14	1.400691
C10	C13	1.386754
C11	C17	1.488497
C11	C16	1.353156
C12	C13	1.383716
C12	C15	1.397021
C13	H23	1.080441
C14	H24	1.081010
C14	C15	1.374916
C15	H25	1.081599
C16	C18	1.452508
C17	H28	1.085112
C17	H27	1.090895
C17	H26	1.090866
C19	H30	1.091747
C19	H29	1.087990
C19	C21	1.509146
C20	C22	1.509066
C20	H31	1.091556
C20	H32	1.087752
C21	H35	1.090789
C21	H33	1.090045
C21	H34	1.090571
C22	H37	1.090127
C22	H36	1.090655
C22	H38	1.090559

Solvation input


CPCM Dielectric	-0.03644194Eh
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	-2119.24400831	Eh
Nuclear Repulsion	2337.03467505	Eh
Electronic Energy	-4456.27868336	Eh
One Electron Energy	-7561.01199488	Eh
Two Electron Energy	3104.73331152	Eh
Potential Energy	-4232.48275272	Eh
Kinetic Energy	2113.23874441	Eh
Virial Ratio	2.00284173
Dispersion correction	-0.019806189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28566	18.82991	-0.45576
y	6.52015	-4.70541	1.81474
z	8.49577	-6.44986	2.04591
μ [Debye]			7.04714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24400831	Eh
Final Single Point Energy	-2119.2638145
CPCM Dielectric	-0.03644194	Eh
Nuclear Repulsion	2337.03467505	Eh
Dispersion correction	-0.019806189	Eh

Report data

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