Coumaphos_CONF12_octanol

Title:	Coumaphos_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385584
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_CONF12_octanol
Cl	6.248360	0.452677	0.214734
S	-3.058382	0.528360	1.890739
P	-3.041059	-0.050103	0.063217
O	-1.641223	-0.675490	-0.474264
O	2.926759	-1.550577	-0.311745
O	-4.033934	-1.214772	-0.349448
O	-3.314918	1.036221	-1.062842
O	5.032078	-2.149631	-0.286430
C	2.241014	0.714145	0.012678
C	1.944062	-0.626997	-0.219827
C	3.624595	1.112052	0.161294
C	-0.389621	-0.170395	-0.288805
C	0.645761	-1.084793	-0.362518
C	1.167481	1.606808	0.083630
C	-0.134791	1.183414	-0.069280
C	4.562952	0.144163	0.060469
C	3.933658	2.545387	0.419423
C	4.238287	-1.253633	-0.185975
C	-4.250225	-2.391738	0.459601
C	-4.294791	2.083374	-0.901835
C	-5.720880	-2.716109	0.462027
C	-5.712353	1.566877	-0.918569
H	0.449499	-2.135528	-0.535505
H	1.349576	2.658228	0.256540
H	-0.930621	1.912862	-0.025491
H	3.531046	3.170906	-0.378662
H	4.998932	2.739662	0.492772
H	3.466370	2.870067	1.350678
H	-3.891926	-2.220363	1.476831
H	-3.662440	-3.201549	0.025985
H	-4.116037	2.754320	-1.740023
H	-4.084984	2.631927	0.018773
H	-5.884099	-3.629313	1.034887
H	-6.303598	-1.920755	0.927210
H	-6.098952	-2.883678	-0.546716
H	-6.394108	2.417890	-0.920910
H	-5.946438	0.966751	-0.038889
H	-5.914767	0.974843	-1.811180

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	1.720343
S2	P3	1.916965
P3	O7	1.588429
P3	O4	1.624665
P3	O6	1.585102
O4	C12	1.362360
O5	C10	1.351718
O5	C18	1.350592
O6	C19	1.444504
O7	C20	1.443123
O8	C18	1.201253
C9	C14	1.397982
C9	C11	1.447312
C9	C10	1.393162
C10	C13	1.384024
C11	C17	1.488825
C11	C16	1.351846
C12	C13	1.383320
C12	C15	1.394965
C13	H23	1.082815
C14	H24	1.080991
C14	C15	1.377881
C15	H25	1.080443
C16	C18	1.456014
C17	H27	1.085326
C17	H28	1.091335
C17	H26	1.091013
C19	C21	1.506004
C19	H29	1.092019
C19	H30	1.090554
C20	C22	1.508818
C20	H32	1.091993
C20	H31	1.088430
C21	H34	1.090203
C21	H33	1.090298
C21	H35	1.090220
C22	H37	1.090314
C22	H36	1.090421
C22	H38	1.090060

Solvation input


CPCM Dielectric	-0.02991421Eh
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	-2119.25524484	Eh
Nuclear Repulsion	2274.38692671	Eh
Electronic Energy	-4393.64217155	Eh
One Electron Energy	-7436.05323509	Eh
Two Electron Energy	3042.41106354	Eh
Potential Energy	-4232.52635515	Eh
Kinetic Energy	2113.27111031	Eh
Virial Ratio	2.00283169
Dispersion correction	-0.018098876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42519	39.39420	-3.03098
y	6.08097	-3.87827	2.20270
z	-1.33856	0.99964	-0.33892
μ [Debye]			9.56257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25524484	Eh
Final Single Point Energy	-2119.27334372
CPCM Dielectric	-0.02991421	Eh
Nuclear Repulsion	2274.38692671	Eh
Dispersion correction	-0.018098876	Eh

Report data

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