Coumaphos_CONF98_octanol

Title:	Coumaphos_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385527
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_CONF98_octanol
Cl	6.144698	-0.521788	0.441302
S	-3.257578	2.065557	1.111525
P	-3.109468	0.633953	-0.149782
O	-1.675856	0.455551	-0.890476
O	2.882851	0.030504	-1.650029
O	-3.314104	-0.854169	0.380010
O	-4.036208	0.846890	-1.413820
O	4.993307	-0.138257	-2.207039
C	2.146065	-0.135802	0.616605
C	1.883681	0.041647	-0.740461
C	3.514807	-0.321887	1.048353
C	-0.451180	0.254109	-0.334054
C	0.604785	0.237914	-1.228293
C	1.053507	-0.116569	1.488019
C	-0.233710	0.073552	1.032281
C	4.471961	-0.318317	0.093777
C	3.792342	-0.502731	2.499990
C	4.181259	-0.143966	-1.321951
C	-4.310903	-1.190883	1.371323
C	-4.227130	-0.136949	-2.458383
C	-3.683736	-1.336048	2.734357
C	-5.567950	-0.809353	-2.311386
H	0.436596	0.377272	-2.288872
H	1.207303	-0.251831	2.549598
H	-1.044269	0.087377	1.746700
H	3.427921	0.356066	3.065798
H	4.850089	-0.620536	2.713468
H	3.272030	-1.384041	2.878698
H	-4.747782	-2.131361	1.037874
H	-5.107433	-0.443901	1.384847
H	-3.417748	-0.869128	-2.462256
H	-4.168586	0.419295	-3.393254
H	-3.282532	-0.388834	3.094426
H	-4.444158	-1.667697	3.442660
H	-2.885857	-2.079204	2.730760
H	-6.380214	-0.082213	-2.298290
H	-5.625147	-1.412778	-1.405075
H	-5.728286	-1.472134	-3.162671

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	1.720530
S2	P3	1.913719
P3	O4	1.623483
P3	O7	1.581765
P3	O6	1.592816
O4	C12	1.360153
O5	C10	1.351214
O5	C18	1.350533
O6	C19	1.445575
O7	C20	1.447585
O8	C18	1.201181
C9	C14	1.397646
C9	C10	1.393543
C9	C11	1.447235
C10	C13	1.382778
C11	C17	1.488953
C11	C16	1.351803
C12	C15	1.395265
C12	C13	1.383831
C13	H23	1.082837
C14	C15	1.378684
C14	H24	1.081156
C15	H25	1.080551
C16	C18	1.455744
C17	H27	1.085486
C17	H28	1.091261
C17	H26	1.091088
C19	H29	1.089289
C19	C21	1.507406
C19	H30	1.092074
C20	C22	1.507161
C20	H32	1.089412
C20	H31	1.091421
C21	H35	1.090369
C21	H34	1.090837
C21	H33	1.089876
C22	H36	1.090265
C22	H37	1.090318
C22	H38	1.090721

Solvation input


CPCM Dielectric	-0.03279772Eh
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	-2119.25358949	Eh
Nuclear Repulsion	2286.73614126	Eh
Electronic Energy	-4405.98973075	Eh
One Electron Energy	-7460.34533128	Eh
Two Electron Energy	3054.35560053	Eh
Potential Energy	-4232.51691324	Eh
Kinetic Energy	2113.26332375	Eh
Virial Ratio	2.00283460
Dispersion correction	-0.018893467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.05322	34.10992	-2.94330
y	-11.06075	8.94045	-2.12030
z	8.68289	-6.88929	1.79360
μ [Debye]			10.28586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25358949	Eh
Final Single Point Energy	-2119.27248295
CPCM Dielectric	-0.03279772	Eh
Nuclear Repulsion	2286.73614126	Eh
Dispersion correction	-0.018893467	Eh

Report data

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