Coumaphos_CONF19_octanol

Title:	Coumaphos_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385567
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_CONF19_octanol
Cl	5.764225	0.960835	-0.368233
S	-3.420080	1.354644	0.901548
P	-3.115572	-0.301951	-0.017329
O	-1.895414	-1.213917	0.558619
O	2.349512	-0.660401	-1.377764
O	-4.272821	-1.387526	-0.000950
O	-2.767061	-0.232076	-1.565344
O	4.268854	-0.483150	-2.412869
C	1.991092	0.222599	0.812791
C	1.535588	-0.447481	-0.319978
C	3.359040	0.698731	0.842284
C	-0.617940	-0.723170	0.634287
C	0.239433	-0.924312	-0.428975
C	1.091506	0.396357	1.871074
C	-0.203529	-0.066602	1.789559
C	4.123097	0.459987	-0.246601
C	3.842182	1.415921	2.054276
C	3.632065	-0.244685	-1.422636
C	-5.187621	-1.544912	1.104378
C	-2.813895	0.978722	-2.351770
C	-4.545925	-2.186348	2.309337
C	-1.481588	1.683450	-2.356077
H	-0.080626	-1.447817	-1.320615
H	1.407715	0.903893	2.771591
H	-0.889235	0.068746	2.614605
H	3.232494	2.301829	2.238933
H	4.877140	1.732666	1.970893
H	3.755439	0.775562	2.933790
H	-5.985953	-2.171092	0.710036
H	-5.616931	-0.573222	1.356851
H	-3.604425	1.633262	-1.981980
H	-3.091079	0.654280	-3.353577
H	-5.318445	-2.374250	3.056099
H	-4.083893	-3.141950	2.060774
H	-3.796357	-1.543146	2.771789
H	-1.197856	2.017498	-1.357729
H	-1.550730	2.565677	-2.994320
H	-0.689165	1.048104	-2.752389

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	1.720158
S2	P3	1.918689
P3	O7	1.588299
P3	O6	1.586810
P3	O4	1.628553
O4	C12	1.370583
O5	C18	1.348991
O5	C10	1.351561
O6	C19	1.443392
O7	C20	1.444538
O8	C18	1.201219
C9	C14	1.399789
C9	C10	1.392716
C9	C11	1.448742
C10	C13	1.385376
C11	C17	1.488863
C11	C16	1.351463
C12	C13	1.380606
C12	C15	1.391931
C13	H23	1.082366
C14	H24	1.080977
C14	C15	1.377712
C15	H25	1.081301
C16	C18	1.456274
C17	H26	1.091169
C17	H28	1.091389
C17	H27	1.085550
C19	H30	1.091893
C19	H29	1.088550
C19	C21	1.508357
C20	H31	1.090919
C20	H32	1.088904
C20	C22	1.507217
C21	H34	1.090152
C21	H33	1.090756
C21	H35	1.090607
C22	H38	1.090258
C22	H37	1.091082
C22	H36	1.090317

Solvation input


CPCM Dielectric	-0.02887609Eh
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	-2119.25416922	Eh
Nuclear Repulsion	2336.77624676	Eh
Electronic Energy	-4456.03041599	Eh
One Electron Energy	-7560.87426454	Eh
Two Electron Energy	3104.84384855	Eh
Potential Energy	-4232.52982530	Eh
Kinetic Energy	2113.27565608	Eh
Virial Ratio	2.00282903
Dispersion correction	-0.019740811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.04839	24.23836	-1.81002
y	1.05352	-0.60806	0.44546
z	8.63729	-6.45796	2.17933
μ [Debye]			7.28928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25416922	Eh
Final Single Point Energy	-2119.27391003
CPCM Dielectric	-0.02887609	Eh
Nuclear Repulsion	2336.77624676	Eh
Dispersion correction	-0.019740811	Eh

Report data

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