Coumaphos_CONF67_water

Title:	Coumaphos_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385472
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_CONF67_water
Cl	5.798537	-0.872558	-0.399075
S	-2.974021	-1.122692	1.610228
P	-2.970259	0.376542	0.410841
O	-1.800809	1.486091	0.625504
O	2.369744	-0.549573	1.456444
O	-2.847606	0.040523	-1.142025
O	-4.174851	1.405447	0.522373
O	4.243849	-1.557914	1.970629
C	2.090755	0.673734	-0.578119
C	1.595097	0.198420	0.632672
C	3.452401	0.354225	-0.952192
C	-0.510510	1.206862	0.236910
C	0.301719	0.453017	1.059390
C	1.235425	1.445218	-1.373804
C	-0.057110	1.709091	-0.978700
C	4.172646	-0.401909	-0.093697
C	3.978262	0.864232	-2.246208
C	3.644581	-0.887154	1.169757
C	-2.673343	-1.290278	-1.678451
C	-5.520008	0.969036	0.818076
C	-1.224979	-1.705103	-1.705303
C	-6.120760	0.126746	-0.279424
H	-0.051688	0.073725	2.008882
H	1.582773	1.835965	-2.319531
H	-0.712734	2.301688	-1.601903
H	3.912027	1.952176	-2.278421
H	3.379081	0.481298	-3.073167
H	5.011749	0.583250	-2.418657
H	-3.085288	-1.239264	-2.684132
H	-3.274205	-1.995898	-1.104667
H	-6.081689	1.891637	0.949488
H	-5.519335	0.435138	1.769624
H	-0.802423	-1.772503	-0.703098
H	-1.154130	-2.693760	-2.160464
H	-0.618093	-1.021060	-2.297277
H	-6.094026	0.637135	-1.241356
H	-7.164714	-0.069368	-0.034630
H	-5.625279	-0.839890	-0.379819

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	1.719967
S2	P3	1.919960
P3	O6	1.593532
P3	O7	1.588121
P3	O4	1.626282
O4	C12	1.376171
O5	C18	1.349578
O5	C10	1.355792
O6	C19	1.445390
O7	C20	1.444764
O8	C18	1.204341
C9	C14	1.399961
C9	C11	1.447790
C9	C10	1.391982
C10	C13	1.385545
C11	C16	1.351852
C11	C17	1.486982
C12	C15	1.391227
C12	C13	1.380026
C13	H23	1.081801
C14	C15	1.377092
C14	H24	1.080617
C15	H25	1.081386
C16	C18	1.452801
C17	H27	1.090650
C17	H28	1.084797
C17	H26	1.090434
C19	H30	1.090029
C19	C21	1.506837
C19	H29	1.087978
C20	H32	1.091096
C20	H31	1.088093
C20	C22	1.508264
C21	H35	1.089339
C21	H34	1.090703
C21	H33	1.089730
C22	H36	1.089277
C22	H37	1.090057
C22	H38	1.090856

Solvation input


CPCM Dielectric	-0.03763113Eh
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	-2119.24358116	Eh
Nuclear Repulsion	2346.65705540	Eh
Electronic Energy	-4465.90063656	Eh
One Electron Energy	-7580.53478982	Eh
Two Electron Energy	3114.63415326	Eh
Potential Energy	-4232.52022990	Eh
Kinetic Energy	2113.27664874	Eh
Virial Ratio	2.00282355
Dispersion correction	-0.020610870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05811	27.85824	-2.19986
y	1.29456	0.21488	1.50944
z	-16.86577	13.11672	-3.74905
μ [Debye]			11.69591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24358116	Eh
Final Single Point Energy	-2119.26419203
CPCM Dielectric	-0.03763113	Eh
Nuclear Repulsion	2346.6570554	Eh
Dispersion correction	-0.020610870	Eh

Report data

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