Coumaphos_CONF43_water

Title:	Coumaphos_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385484
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_CONF43_water
Cl	6.012576	0.935722	-0.677629
S	-3.494215	1.170065	1.430999
P	-2.960268	-0.266907	0.275532
O	-1.616946	-1.071987	0.701161
O	2.600148	-0.862424	-1.325955
O	-3.951519	-1.495476	0.118673
O	-2.611661	0.104285	-1.228769
O	4.529121	-0.925483	-2.358463
C	2.231036	0.486392	0.614988
C	1.780911	-0.421009	-0.341090
C	3.597713	0.959251	0.543185
C	-0.363228	-0.510964	0.663550
C	0.489810	-0.919386	-0.341181
C	1.328280	0.884140	1.607624
C	0.041101	0.392382	1.642085
C	4.368813	0.479159	-0.458739
C	4.074440	1.934474	1.561336
C	3.885644	-0.470298	-1.447560
C	-4.818446	-1.955102	1.180887
C	-3.248967	1.198257	-1.925790
C	-6.223795	-1.454850	0.968375
C	-4.682145	0.894965	-2.284731
H	0.169430	-1.625354	-1.096366
H	1.639687	1.583962	2.370100
H	-0.639329	0.691631	2.426626
H	3.470286	2.842068	1.525170
H	5.113142	2.214833	1.420184
H	3.969191	1.517439	2.563762
H	-4.430876	-1.641717	2.151565
H	-4.774218	-3.042305	1.141143
H	-2.643903	1.344653	-2.818062
H	-3.176792	2.100816	-1.316836
H	-6.277254	-0.369207	1.045646
H	-6.612190	-1.757719	-0.004026
H	-6.872960	-1.879402	1.734551
H	-5.070450	1.709801	-2.896122
H	-5.319360	0.815188	-1.403091
H	-4.766213	-0.025615	-2.861761

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	1.719977
S2	P3	1.919659
P3	O7	1.588154
P3	O6	1.586369
P3	O4	1.622907
O4	C12	1.374034
O5	C18	1.349463
O5	C10	1.354974
O6	C19	1.446070
O7	C20	1.445258
O8	C18	1.204575
C9	C11	1.447949
C9	C14	1.399464
C9	C10	1.392865
C10	C13	1.383951
C11	C17	1.488274
C11	C16	1.352381
C12	C13	1.379843
C12	C15	1.391778
C13	H23	1.082284
C14	H24	1.080784
C14	C15	1.378348
C15	H25	1.080759
C16	C18	1.453509
C17	H28	1.090804
C17	H27	1.085093
C17	H26	1.090888
C19	H30	1.088828
C19	H29	1.091163
C19	C21	1.506791
C20	H32	1.091168
C20	C22	1.508252
C20	H31	1.087972
C21	H33	1.089702
C21	H34	1.090020
C21	H35	1.090268
C22	H36	1.090201
C22	H38	1.089724
C22	H37	1.090732

Solvation input


CPCM Dielectric	-0.03485969Eh
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	-2119.24367755	Eh
Nuclear Repulsion	2292.93956096	Eh
Electronic Energy	-4412.18323850	Eh
One Electron Energy	-7473.35637965	Eh
Two Electron Energy	3061.17314115	Eh
Potential Energy	-4232.51671834	Eh
Kinetic Energy	2113.27304079	Eh
Virial Ratio	2.00282530
Dispersion correction	-0.018384091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.81608	36.45590	-2.36018
y	2.49049	-1.48768	1.00281
z	4.55456	-2.68472	1.86984
μ [Debye]			8.06691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24367755	Eh
Final Single Point Energy	-2119.26206164
CPCM Dielectric	-0.03485969	Eh
Nuclear Repulsion	2292.93956096	Eh
Dispersion correction	-0.018384091	Eh

Report data

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