Coumaphos_CONF2_octanol

Title:	Coumaphos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385566
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_CONF2_octanol
Cl	6.011295	-0.057726	0.338468
S	-2.713828	-0.320757	1.884693
P	-2.938711	-0.222446	-0.015255
O	-1.898613	0.738368	-0.814665
O	2.264212	-1.180171	0.390393
O	-2.771642	-1.561254	-0.853507
O	-4.307950	0.362861	-0.563655
O	4.117017	-2.165810	1.011872
C	2.231342	1.036429	-0.494609
C	1.575931	-0.126977	-0.102814
C	3.672231	1.104923	-0.374041
C	-0.544803	0.776919	-0.674263
C	0.201007	-0.282156	-0.189942
C	1.441341	2.081129	-0.990071
C	0.073444	1.961999	-1.074862
C	4.305412	0.021971	0.130404
C	4.370283	2.346905	-0.805914
C	3.604416	-1.182041	0.550557
C	-3.170542	-2.850517	-0.341215
C	-5.082900	1.350679	0.148567
C	-4.667718	-3.000717	-0.241465
C	-4.462176	2.724394	0.095898
H	-0.238690	-1.220740	0.118503
H	1.903487	3.004613	-1.309984
H	-0.525528	2.778945	-1.454739
H	4.001284	3.205018	-0.241905
H	4.172806	2.545196	-1.860653
H	5.445834	2.293472	-0.670054
H	-2.693275	-3.015867	0.626839
H	-2.752559	-3.565662	-1.047506
H	-5.226434	1.020594	1.179300
H	-6.053825	1.342334	-0.343617
H	-5.157508	-2.801966	-1.194738
H	-4.896998	-4.028123	0.044021
H	-5.099092	-2.348337	0.518665
H	-5.147725	3.435782	0.558065
H	-4.287114	3.048819	-0.929948
H	-3.521695	2.774161	0.645823

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	1.720372
S2	P3	1.915735
P3	O4	1.626045
P3	O7	1.586866
P3	O6	1.588391
O4	C12	1.361617
O5	C18	1.349742
O5	C10	1.351370
O6	C19	1.443525
O7	C20	1.443465
O8	C18	1.201404
C9	C11	1.447546
C9	C10	1.391611
C9	C14	1.400351
C10	C13	1.386394
C11	C17	1.488728
C11	C16	1.352098
C12	C13	1.382910
C12	C15	1.395394
C13	H23	1.081393
C14	H24	1.081086
C14	C15	1.375690
C15	H25	1.081885
C16	C18	1.455187
C17	H28	1.085414
C17	H26	1.091157
C17	H27	1.091234
C19	C21	1.507994
C19	H30	1.088572
C19	H29	1.091903
C20	C22	1.508365
C20	H31	1.091773
C20	H32	1.088582
C21	H35	1.090633
C21	H34	1.090704
C21	H33	1.090012
C22	H38	1.090596
C22	H36	1.090710
C22	H37	1.090073

Solvation input


CPCM Dielectric	-0.03014178Eh
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	-2119.25521741	Eh
Nuclear Repulsion	2310.26236860	Eh
Electronic Energy	-4429.51758601	Eh
One Electron Energy	-7508.10815283	Eh
Two Electron Energy	3078.59056682	Eh
Potential Energy	-4232.52957516	Eh
Kinetic Energy	2113.27435775	Eh
Virial Ratio	2.00283014
Dispersion correction	-0.018623757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.82609	31.55995	-2.26614
y	8.17236	-5.74513	2.42723
z	-5.56833	3.88546	-1.68287
μ [Debye]			9.46248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25521741	Eh
Final Single Point Energy	-2119.27384117
CPCM Dielectric	-0.03014178	Eh
Nuclear Repulsion	2310.2623686	Eh
Dispersion correction	-0.018623757	Eh

Report data

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