Coumaphos_CONF153_water

Title:	Coumaphos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385504
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_CONF153_water
Cl	5.859993	0.064268	-1.012438
S	-4.584096	-0.398595	1.615424
P	-3.015227	-0.068163	0.570815
O	-1.747175	0.245466	1.526798
O	2.461759	-1.422512	0.235697
O	-2.535185	-1.210882	-0.429834
O	-2.996184	1.209897	-0.373273
O	4.373385	-2.342239	-0.305030
C	2.105165	0.939843	0.133735
C	1.650416	-0.348726	0.400982
C	3.464991	1.122350	-0.330208
C	-0.481184	0.468531	1.027281
C	0.363202	-0.606649	0.843715
C	1.213133	1.999607	0.335311
C	-0.072630	1.773979	0.775322
C	4.227710	0.014792	-0.471367
C	3.938019	2.500799	-0.627504
C	3.739563	-1.324690	-0.188719
C	-2.748519	-2.616744	-0.165074
C	-3.993183	1.389152	-1.405205
C	-3.925850	-3.125652	-0.954690
C	-4.120761	2.861152	-1.688366
H	0.044066	-1.619249	1.055139
H	1.527640	3.015789	0.144527
H	-0.749400	2.600916	0.939115
H	4.968024	2.528941	-0.967067
H	3.855191	3.128754	0.260641
H	3.313049	2.952903	-1.398928
H	-2.888447	-2.786336	0.903799
H	-1.826259	-3.115115	-0.460431
H	-4.947553	0.975277	-1.071397
H	-3.673809	0.838664	-2.290862
H	-3.783936	-2.974635	-2.024773
H	-4.039459	-4.195907	-0.780241
H	-4.850893	-2.635864	-0.651038
H	-3.174221	3.290842	-2.015955
H	-4.470584	3.407238	-0.812539
H	-4.847533	3.006910	-2.487277

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	1.720335
S2	P3	1.913568
P3	O7	1.589057
P3	O4	1.618710
P3	O6	1.592967
O4	C12	1.379133
O5	C10	1.355955
O5	C18	1.349993
O6	C19	1.446395
O7	C20	1.446037
O8	C18	1.204435
C9	C11	1.448337
C9	C14	1.399805
C9	C10	1.392346
C10	C13	1.385445
C11	C17	1.487367
C11	C16	1.352165
C12	C13	1.379383
C12	C15	1.390897
C13	H23	1.082546
C14	H24	1.080712
C14	C15	1.377572
C15	H25	1.081051
C16	C18	1.453406
C17	H26	1.084899
C17	H28	1.090908
C17	H27	1.090866
C19	H30	1.089116
C19	H29	1.091252
C19	C21	1.506184
C20	H31	1.092494
C20	H32	1.090608
C20	C22	1.504407
C21	H33	1.089965
C21	H35	1.089863
C21	H34	1.090314
C22	H38	1.089817
C22	H36	1.089902
C22	H37	1.089798

Solvation input


CPCM Dielectric	-0.03869445Eh
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	-2119.24525680	Eh
Nuclear Repulsion	2304.53428770	Eh
Electronic Energy	-4423.77954450	Eh
One Electron Energy	-7496.00771282	Eh
Two Electron Energy	3072.22816831	Eh
Potential Energy	-4232.51151188	Eh
Kinetic Energy	2113.26625508	Eh
Virial Ratio	2.00282927
Dispersion correction	-0.018483795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.97224	27.84703	-1.12521
y	7.82630	-5.38031	2.44599
z	-10.28357	8.82184	-1.46173
μ [Debye]			7.78704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2452568	Eh
Final Single Point Energy	-2119.2637406
CPCM Dielectric	-0.03869445	Eh
Nuclear Repulsion	2304.5342877	Eh
Dispersion correction	-0.018483795	Eh

Report data

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