Coumaphos_CONF31_water

Title:	Coumaphos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385490
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_CONF31_water
Cl	5.930132	1.105981	0.004188
S	-2.740743	0.402012	1.727232
P	-2.898295	-0.443847	0.013773
O	-1.681606	-1.438605	-0.396444
O	2.049586	1.485839	-0.327698
O	-4.134726	-1.409569	-0.217204
O	-2.937432	0.474496	-1.281916
O	3.685105	2.940559	-0.331453
C	2.419841	-0.858597	-0.051011
C	1.565258	0.223097	-0.239811
C	3.845027	-0.620034	0.036542
C	-0.344545	-1.184873	-0.265513
C	0.191080	0.086547	-0.355412
C	1.836946	-2.129674	0.032772
C	0.474261	-2.296152	-0.065199
C	4.269645	0.660302	-0.068600
C	4.756112	-1.780431	0.230925
C	3.364738	1.782006	-0.249309
C	-4.821474	-2.092034	0.858629
C	-3.848871	1.596447	-1.370230
C	-6.080913	-1.352594	1.225951
C	-3.111248	2.891556	-1.154163
H	-0.410992	0.967835	-0.530666
H	2.458068	-3.001725	0.181494
H	0.037073	-3.282868	0.005152
H	4.495226	-2.317217	1.144073
H	5.799270	-1.489079	0.297727
H	4.652606	-2.484342	-0.596006
H	-4.161219	-2.201529	1.719963
H	-5.040900	-3.087801	0.477008
H	-4.666977	1.483129	-0.654994
H	-4.278033	1.544499	-2.369532
H	-5.860190	-0.365556	1.631837
H	-6.740506	-1.239429	0.365678
H	-6.618914	-1.917592	1.987479
H	-3.800890	3.723103	-1.298739
H	-2.294144	3.007071	-1.866181
H	-2.709122	2.958783	-0.143917

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	1.720798
S2	P3	1.917353
P3	O4	1.624239
P3	O6	1.585790
P3	O7	1.588614
O4	C12	1.367207
O5	C10	1.355292
O5	C18	1.350365
O6	C19	1.447342
O7	C20	1.448204
O8	C18	1.204835
C9	C10	1.391409
C9	C11	1.447665
C9	C14	1.400865
C10	C13	1.385776
C11	C16	1.353002
C11	C17	1.488080
C12	C15	1.394815
C12	C13	1.382565
C13	H23	1.081607
C14	H24	1.080918
C14	C15	1.376308
C15	H25	1.081523
C16	C18	1.452492
C17	H27	1.085139
C17	H26	1.090890
C17	H28	1.090880
C19	H30	1.088731
C19	H29	1.090790
C19	C21	1.505949
C20	H32	1.088799
C20	C22	1.506015
C20	H31	1.092566
C21	H33	1.089819
C21	H35	1.090226
C21	H34	1.089926
C22	H38	1.089413
C22	H36	1.089944
C22	H37	1.089941

Solvation input


CPCM Dielectric	-0.03661253Eh
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	-2119.24414326	Eh
Nuclear Repulsion	2302.61750847	Eh
Electronic Energy	-4421.86165173	Eh
One Electron Energy	-7492.93494835	Eh
Two Electron Energy	3071.07329662	Eh
Potential Energy	-4232.49490750	Eh
Kinetic Energy	2113.25076424	Eh
Virial Ratio	2.00283609
Dispersion correction	-0.018412780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.99722	30.98036	-2.01686
y	-8.38328	5.01095	-3.37233
z	0.28656	-0.54905	-0.26249
μ [Debye]			10.01005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24414326	Eh
Final Single Point Energy	-2119.26255604
CPCM Dielectric	-0.03661253	Eh
Nuclear Repulsion	2302.61750847	Eh
Dispersion correction	-0.018412780	Eh

Report data

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