Coumaphos_CONF74_octanol

Title:	Coumaphos_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385534
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_CONF74_octanol
Cl	6.180333	0.379765	0.166754
S	-2.808459	2.142808	0.182094
P	-3.073129	0.253242	0.057284
O	-1.742381	-0.604297	-0.351056
O	2.751854	-0.387743	-1.555297
O	-3.604599	-0.396844	1.398489
O	-4.077056	-0.311666	-1.035523
O	4.809658	-0.379250	-2.296341
C	2.204841	0.108857	0.716412
C	1.829988	-0.242423	-0.578274
C	3.607904	0.322588	1.004682
C	-0.464422	-0.332309	0.035394
C	0.510172	-0.456268	-0.936109
C	1.187969	0.228815	1.670656
C	-0.133391	0.009533	1.346115
C	4.483343	0.161620	-0.013481
C	4.006439	0.704341	2.387240
C	4.075656	-0.213267	-1.359833
C	-3.882271	-1.811359	1.556630
C	-4.079261	0.186695	-2.393030
C	-5.368361	-2.057359	1.592258
C	-5.285014	1.059998	-2.621072
H	0.251823	-0.721434	-1.953479
H	1.432073	0.493717	2.689961
H	-0.891001	0.089671	2.113819
H	3.685642	-0.057484	3.099731
H	3.522653	1.639174	2.675326
H	5.078580	0.833809	2.495580
H	-3.415096	-2.094983	2.498971
H	-3.405469	-2.393763	0.766493
H	-4.096096	-0.693475	-3.034626
H	-3.157288	0.732484	-2.604811
H	-5.546341	-3.115801	1.786703
H	-5.849283	-1.487741	2.387659
H	-5.845623	-1.807688	0.644976
H	-6.212032	0.523310	-2.417414
H	-5.305927	1.379398	-3.663630
H	-5.253246	1.953252	-1.996977

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	1.720421
S2	P3	1.912090
P3	O6	1.582373
P3	O7	1.587834
P3	O4	1.634933
O4	C12	1.362535
O5	C18	1.349481
O5	C10	1.351121
O6	C19	1.450160
O7	C20	1.446096
O8	C18	1.201398
C9	C11	1.448229
C9	C14	1.399643
C9	C10	1.392883
C10	C13	1.384084
C11	C17	1.488634
C11	C16	1.352390
C12	C13	1.381672
C12	C15	1.394427
C13	H23	1.082635
C14	H24	1.081084
C14	C15	1.378189
C15	H25	1.081556
C16	C18	1.455820
C17	H27	1.091309
C17	H28	1.085351
C17	H26	1.091298
C19	C21	1.506734
C19	H29	1.089358
C19	H30	1.091261
C20	C22	1.506155
C20	H32	1.092141
C20	H31	1.089325
C21	H34	1.090144
C21	H33	1.090773
C21	H35	1.089705
C22	H37	1.090587
C22	H36	1.090355
C22	H38	1.090141

Solvation input


CPCM Dielectric	-0.03198446Eh
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	-2119.25502553	Eh
Nuclear Repulsion	2282.39381921	Eh
Electronic Energy	-4401.64884473	Eh
One Electron Energy	-7451.93628023	Eh
Two Electron Energy	3050.28743549	Eh
Potential Energy	-4232.51342850	Eh
Kinetic Energy	2113.25840297	Eh
Virial Ratio	2.00283762
Dispersion correction	-0.018368189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.37884	35.96777	-2.41106
y	-6.11131	4.71413	-1.39717
z	5.28752	-3.38479	1.90274
μ [Debye]			8.57672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25502553	Eh
Final Single Point Energy	-2119.27339372
CPCM Dielectric	-0.03198446	Eh
Nuclear Repulsion	2282.39381921	Eh
Dispersion correction	-0.018368189	Eh

Report data

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