Coumaphos_CONF71_octanol

Title:	Coumaphos_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385537
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_CONF71_octanol
Cl	5.900394	-0.418049	0.091870
S	-2.992161	-0.858675	1.741623
P	-3.099335	0.015710	0.036614
O	-1.960527	1.134022	-0.265470
O	2.280643	0.068810	1.494139
O	-2.979996	-0.883403	-1.265780
O	-4.400692	0.875236	-0.259637
O	4.191492	-0.403992	2.451813
C	2.071575	0.352809	-0.868408
C	1.516187	0.324707	0.408882
C	3.494168	0.123551	-1.019755
C	-0.638304	0.823589	-0.447569
C	0.169390	0.558722	0.640694
C	1.214552	0.616397	-1.943513
C	-0.129488	0.841337	-1.743515
C	4.205788	-0.124942	0.102073
C	4.089106	0.174774	-2.383742
C	3.606735	-0.173371	1.428282
C	-3.282022	-2.296592	-1.287844
C	-5.143938	1.570752	0.762182
C	-2.023040	-3.113361	-1.156299
C	-4.443523	2.818356	1.238913
H	-0.223637	0.552585	1.649005
H	1.603244	0.645716	-2.951854
H	-0.781491	1.051265	-2.580676
H	3.924656	1.155964	-2.832364
H	3.614087	-0.561350	-3.034158
H	5.157368	-0.018072	-2.383142
H	-3.769452	-2.471081	-2.246101
H	-3.996689	-2.544053	-0.501036
H	-5.343839	0.888656	1.590941
H	-6.094890	1.813778	0.291329
H	-2.272981	-4.171358	-1.246850
H	-1.304528	-2.870617	-1.939978
H	-1.547449	-2.964175	-0.186729
H	-4.204736	3.487026	0.411456
H	-3.526448	2.594547	1.785663
H	-5.106853	3.353774	1.919467

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	1.719798
S2	P3	1.919138
P3	O4	1.624426
P3	O7	1.587476
P3	O6	1.587097
O4	C12	1.370329
O5	C10	1.351909
O5	C18	1.349633
O6	C19	1.445271
O7	C20	1.442315
O8	C18	1.201142
C9	C10	1.393096
C9	C14	1.399935
C9	C11	1.448874
C10	C13	1.386493
C11	C17	1.488971
C11	C16	1.351536
C12	C13	1.380884
C12	C15	1.392367
C13	H23	1.082219
C14	H24	1.081061
C14	C15	1.377331
C15	H25	1.081673
C16	C18	1.456036
C17	H28	1.085529
C17	H27	1.091129
C17	H26	1.091347
C19	H29	1.089170
C19	C21	1.506470
C19	H30	1.091354
C20	C22	1.508101
C20	H31	1.091814
C20	H32	1.088611
C21	H33	1.090884
C21	H35	1.090188
C21	H34	1.090567
C22	H37	1.090895
C22	H38	1.090795
C22	H36	1.090332

Solvation input


CPCM Dielectric	-0.02942180Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25395175	Eh
Nuclear Repulsion	2320.78571489	Eh
Electronic Energy	-4440.03966664	Eh
One Electron Energy	-7529.12178943	Eh
Two Electron Energy	3089.08212280	Eh
Potential Energy	-4232.52277757	Eh
Kinetic Energy	2113.26882582	Eh
Virial Ratio	2.00283216
Dispersion correction	-0.018749614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.63917	25.63133	-2.00784
y	0.50445	0.00288	0.50733
z	-11.92106	8.49437	-3.42670
μ [Debye]			10.17705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25395175	Eh
Final Single Point Energy	-2119.27270136
CPCM Dielectric	-0.0294218	Eh
Nuclear Repulsion	2320.78571489	Eh
Dispersion correction	-0.018749614	Eh

Report data

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