Coumaphos_CONF57_water

Title:	Coumaphos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385477
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_CONF57_water
Cl	6.208287	-0.261753	0.627989
S	-3.309888	2.013979	0.461080
P	-3.061733	0.286948	-0.336445
O	-1.616821	0.008165	-1.018745
O	2.984231	-0.376814	-1.590398
O	-3.139604	-0.983144	0.614575
O	-3.977782	-0.087528	-1.576299
O	5.110889	-0.600202	-2.056882
C	2.197571	0.021897	0.630799
C	1.958305	-0.171819	-0.727600
C	3.559606	-0.000531	1.116707
C	-0.390886	0.031525	-0.417604
C	0.684357	-0.168942	-1.265776
C	1.086142	0.225618	1.453621
C	-0.196614	0.232943	0.949329
C	4.540341	-0.208999	0.208358
C	3.802863	0.203618	2.570130
C	4.278506	-0.409131	-1.206823
C	-4.159962	-1.140689	1.626430
C	-4.879077	0.837210	-2.227761
C	-3.564318	-1.876672	2.796648
C	-6.246321	0.792403	-1.597010
H	0.534001	-0.325123	-2.326202
H	1.221019	0.380582	2.514640
H	-1.018959	0.395941	1.630053
H	3.406702	1.169742	2.885391
H	4.855295	0.167790	2.831066
H	3.283332	-0.560495	3.149913
H	-4.987656	-1.695666	1.183896
H	-4.531783	-0.161257	1.933580
H	-4.911613	0.514599	-3.266852
H	-4.461836	1.844299	-2.201379
H	-2.752247	-1.309713	3.251582
H	-4.335703	-2.023494	3.552376
H	-3.189048	-2.858401	2.508343
H	-6.222079	1.132301	-0.561722
H	-6.667343	-0.212329	-1.626627
H	-6.915558	1.452382	-2.149535

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	1.720732
S2	P3	1.918401
P3	O7	1.586385
P3	O4	1.622043
P3	O6	1.588596
O4	C12	1.365589
O5	C18	1.350304
O5	C10	1.356085
O6	C19	1.445615
O7	C20	1.446332
O8	C18	1.204977
C9	C11	1.446288
C9	C14	1.397789
C9	C10	1.392847
C10	C13	1.382962
C11	C17	1.487713
C11	C16	1.352922
C12	C15	1.395284
C12	C13	1.384099
C13	H23	1.082360
C14	H24	1.080725
C14	C15	1.378342
C15	H25	1.079910
C16	C18	1.453048
C17	H27	1.084889
C17	H26	1.090747
C17	H28	1.090839
C19	H30	1.091732
C19	H29	1.090373
C19	C21	1.505282
C20	C22	1.506390
C20	H32	1.090419
C20	H31	1.088507
C21	H35	1.089834
C21	H34	1.089824
C21	H33	1.089893
C22	H36	1.089926
C22	H38	1.090291
C22	H37	1.089781

Solvation input


CPCM Dielectric	-0.03651728Eh
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	-2119.24349415	Eh
Nuclear Repulsion	2274.45357596	Eh
Electronic Energy	-4393.69707011	Eh
One Electron Energy	-7436.14218993	Eh
Two Electron Energy	3042.44511982	Eh
Potential Energy	-4232.49801541	Eh
Kinetic Energy	2113.25452126	Eh
Virial Ratio	2.00283400
Dispersion correction	-0.017955056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.07772	36.49299	-3.58473
y	-2.30110	2.07056	-0.23053
z	11.95438	-9.41480	2.53958
μ [Debye]			11.18185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24349415	Eh
Final Single Point Energy	-2119.26144921
CPCM Dielectric	-0.03651728	Eh
Nuclear Repulsion	2274.45357596	Eh
Dispersion correction	-0.017955056	Eh

Report data

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