Coumaphos_CONF138_octanol

Title:	Coumaphos_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385577
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_CONF138_octanol
Cl	5.853640	-0.388415	-0.301072
S	-2.767550	-1.460272	1.786133
P	-3.084192	-0.136123	0.439936
O	-2.002025	1.080368	0.352714
O	2.361281	-0.288345	1.458419
O	-3.137569	-0.631022	-1.072121
O	-4.405370	0.700011	0.675363
O	4.336720	-0.949091	2.126283
C	1.969342	0.563574	-0.738740
C	1.516886	0.215383	0.531707
C	3.373106	0.389479	-1.052894
C	-0.697133	0.873886	-0.006220
C	0.194719	0.365898	0.917319
C	1.031706	1.075324	-1.643780
C	-0.291912	1.224697	-1.290977
C	4.168412	-0.119574	-0.085552
C	3.858103	0.776889	-2.406065
C	3.676032	-0.490198	1.234231
C	-2.965569	-1.997782	-1.500670
C	-4.907476	1.698732	-0.247746
C	-1.517238	-2.309392	-1.776133
C	-4.782531	3.077113	0.347935
H	-0.118274	0.103237	1.919133
H	1.340659	1.357627	-2.640472
H	-1.008325	1.623153	-1.996824
H	3.338784	0.201820	-3.174526
H	4.924239	0.617307	-2.531465
H	3.650428	1.831038	-2.596195
H	-3.566476	-2.089168	-2.404492
H	-3.379646	-2.675248	-0.752411
H	-5.951391	1.439402	-0.421386
H	-4.392375	1.641105	-1.207968
H	-1.099510	-1.646454	-2.534248
H	-0.909544	-2.236535	-0.873441
H	-1.438912	-3.332047	-2.148004
H	-5.220666	3.799750	-0.341914
H	-3.741781	3.358243	0.507345
H	-5.315896	3.156220	1.295369

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	1.720092
S2	P3	1.914649
P3	O7	1.581157
P3	O6	1.591883
P3	O4	1.630504
O4	C12	1.369018
O5	C18	1.348916
O5	C10	1.351125
O6	C19	1.442661
O7	C20	1.449719
O8	C18	1.201186
C9	C11	1.448984
C9	C14	1.400052
C9	C10	1.392835
C10	C13	1.385452
C11	C17	1.488751
C11	C16	1.351813
C12	C15	1.392075
C12	C13	1.380716
C13	H23	1.081937
C14	C15	1.377950
C14	H24	1.080991
C15	H25	1.081774
C16	C18	1.456581
C17	H27	1.085282
C17	H28	1.091104
C17	H26	1.091297
C19	H30	1.091014
C19	H29	1.089190
C19	C21	1.506865
C20	C22	1.506778
C20	H32	1.091181
C20	H31	1.089569
C21	H34	1.090620
C21	H35	1.090984
C21	H33	1.090285
C22	H37	1.089773
C22	H38	1.090123
C22	H36	1.090898

Solvation input


CPCM Dielectric	-0.03254524Eh
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	-2119.25359287	Eh
Nuclear Repulsion	2333.99027308	Eh
Electronic Energy	-4453.24386596	Eh
One Electron Energy	-7555.07692436	Eh
Two Electron Energy	3101.83305840	Eh
Potential Energy	-4232.52187943	Eh
Kinetic Energy	2113.26828656	Eh
Virial Ratio	2.00283225
Dispersion correction	-0.019883602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.89786	24.97271	-1.92515
y	7.20826	-5.44154	1.76671
z	-18.80456	14.30008	-4.50448
μ [Debye]			13.23636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25359287	Eh
Final Single Point Energy	-2119.27347648
CPCM Dielectric	-0.03254524	Eh
Nuclear Repulsion	2333.99027308	Eh
Dispersion correction	-0.019883602	Eh

Report data

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