Coumaphos_CONF45_octanol

Title:	Coumaphos_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385552
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_CONF45_octanol
Cl	5.979704	0.210793	-0.520478
S	-4.693494	-0.733870	1.321474
P	-3.369054	-0.092962	0.100412
O	-1.896448	-0.237368	0.779431
O	2.680969	-0.672263	1.389599
O	-3.244483	-0.783139	-1.324689
O	-3.468028	1.417443	-0.382944
O	4.796050	-0.951142	1.875478
C	1.963436	0.369812	-0.636393
C	1.685070	-0.242533	0.583493
C	3.343563	0.539987	-1.038400
C	-0.661808	-0.014299	0.246855
C	0.393315	-0.442704	1.033762
C	0.872932	0.786386	-1.404826
C	-0.427390	0.605979	-0.981503
C	4.295590	0.089375	-0.190571
C	3.635304	1.192146	-2.344282
C	3.989468	-0.540995	1.085240
C	-3.517980	-2.185246	-1.538256
C	-3.968928	2.473009	0.465818
C	-2.467743	-3.088843	-0.942135
C	-3.041656	2.804142	1.608813
H	0.214237	-0.923259	1.987116
H	1.038104	1.267641	-2.358681
H	-1.226552	0.959909	-1.614370
H	3.182842	0.625294	-3.159648
H	4.698771	1.276186	-2.543438
H	3.206259	2.194959	-2.372053
H	-3.551293	-2.291778	-2.620996
H	-4.509168	-2.419145	-1.145491
H	-4.960066	2.196531	0.830176
H	-4.081124	3.325129	-0.201932
H	-1.469297	-2.841117	-1.302699
H	-2.466680	-3.062019	0.148011
H	-2.682837	-4.115420	-1.241455
H	-3.426496	3.685820	2.122752
H	-2.035658	3.036690	1.259130
H	-2.983486	2.000043	2.342820

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	1.720413
S2	P3	1.912040
P3	O4	1.628032
P3	O7	1.588947
P3	O6	1.588325
O4	C12	1.362987
O5	C18	1.349828
O5	C10	1.351403
O6	C19	1.444408
O7	C20	1.444132
O8	C18	1.201362
C9	C14	1.397577
C9	C11	1.447522
C9	C10	1.393046
C10	C13	1.382549
C11	C17	1.488540
C11	C16	1.352117
C12	C13	1.384210
C12	C15	1.395908
C13	H23	1.082537
C14	C15	1.379343
C14	H24	1.081077
C15	H25	1.079095
C16	C18	1.455600
C17	H28	1.091093
C17	H27	1.085213
C17	H26	1.091268
C19	H29	1.088478
C19	C21	1.508259
C19	H30	1.091525
C20	H31	1.091582
C20	H32	1.088387
C20	C22	1.508615
C21	H35	1.090742
C21	H34	1.090476
C21	H33	1.090078
C22	H38	1.090287
C22	H36	1.090684
C22	H37	1.090132

Solvation input


CPCM Dielectric	-0.03021317Eh
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	-2119.25353295	Eh
Nuclear Repulsion	2316.53673577	Eh
Electronic Energy	-4435.79026872	Eh
One Electron Energy	-7519.86343354	Eh
Two Electron Energy	3084.07316481	Eh
Potential Energy	-4232.51897766	Eh
Kinetic Energy	2113.26544471	Eh
Virial Ratio	2.00283357
Dispersion correction	-0.019536850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.33041	22.75739	-1.57302
y	4.60640	-3.11998	1.48642
z	-8.85991	5.92431	-2.93560
μ [Debye]			9.27028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25353295	Eh
Final Single Point Energy	-2119.2730698
CPCM Dielectric	-0.03021317	Eh
Nuclear Repulsion	2316.53673577	Eh
Dispersion correction	-0.019536850	Eh

Report data

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