Coumaphos_CONF21_water

Title:	Coumaphos_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385497
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_CONF21_water
Cl	5.792450	-0.883677	0.791181
S	-3.363032	1.485519	1.259861
P	-3.024475	0.525573	-0.366476
O	-1.733266	0.990337	-1.236160
O	2.359644	-1.306970	-1.036423
O	-2.809732	-1.046367	-0.223781
O	-4.061070	0.686885	-1.557874
O	4.212026	-2.472674	-1.071503
C	2.121501	0.676331	0.278467
C	1.609267	-0.258447	-0.617575
C	3.474810	0.512398	0.767135
C	-0.463901	0.882528	-0.717312
C	0.321091	-0.178011	-1.119787
C	1.290822	1.736951	0.657459
C	0.008176	1.848017	0.167291
C	4.175331	-0.549730	0.309481
C	4.012128	1.506402	1.735051
C	3.630540	-1.513419	-0.632500
C	-2.743936	-1.752160	1.035044
C	-5.474652	0.868584	-1.324541
C	-1.339941	-1.793744	1.579845
C	-6.138181	-0.365497	-0.766259
H	-0.051159	-0.923627	-1.810017
H	1.653122	2.488194	1.344771
H	-0.619201	2.678763	0.457186
H	5.030372	1.288528	2.039482
H	3.388463	1.535675	2.629454
H	3.995012	2.506130	1.298773
H	-3.109784	-2.753508	0.814637
H	-3.429270	-1.292840	1.748396
H	-5.880759	1.120249	-2.302171
H	-5.620800	1.727073	-0.666499
H	-0.965730	-0.796470	1.814571
H	-1.339176	-2.374526	2.503019
H	-0.650749	-2.271748	0.884290
H	-5.806723	-0.590495	0.248295
H	-5.961074	-1.237761	-1.394910
H	-7.214297	-0.194975	-0.726804

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	1.720067
S2	P3	1.918616
P3	O7	1.587444
P3	O4	1.624677
P3	O6	1.592944
O4	C12	1.375541
O5	C18	1.349426
O5	C10	1.355692
O6	C19	1.444684
O7	C20	1.444186
O8	C18	1.204583
C9	C14	1.399492
C9	C11	1.448142
C9	C10	1.392510
C10	C13	1.384949
C11	C16	1.352144
C11	C17	1.487823
C12	C15	1.391958
C12	C13	1.379471
C13	H23	1.082096
C14	H24	1.080752
C14	C15	1.377600
C15	H25	1.080639
C16	C18	1.453555
C17	H26	1.084882
C17	H27	1.090767
C17	H28	1.090911
C19	H30	1.090655
C19	C21	1.506565
C19	H29	1.088633
C20	C22	1.508279
C20	H31	1.088126
C20	H32	1.091504
C21	H34	1.090669
C21	H33	1.090727
C21	H35	1.089619
C22	H36	1.090783
C22	H38	1.090257
C22	H37	1.089685

Solvation input


CPCM Dielectric	-0.03572093Eh
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	-2119.24391535	Eh
Nuclear Repulsion	2337.63394288	Eh
Electronic Energy	-4456.87785823	Eh
One Electron Energy	-7562.43433899	Eh
Two Electron Energy	3105.55648076	Eh
Potential Energy	-4232.51813460	Eh
Kinetic Energy	2113.27421925	Eh
Virial Ratio	2.00282486
Dispersion correction	-0.020250998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.88671	27.84316	-2.04355
y	1.38841	0.07408	1.46249
z	7.47692	-6.01143	1.46549
μ [Debye]			7.39425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24391535	Eh
Final Single Point Energy	-2119.26416635
CPCM Dielectric	-0.03572093	Eh
Nuclear Repulsion	2337.63394288	Eh
Dispersion correction	-0.020250998	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License