Coumaphos_CONF31_octanol

Title:	Coumaphos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385559
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_CONF31_octanol
Cl	5.944101	1.058306	-0.000821
S	-2.748107	0.443756	1.736177
P	-2.906722	-0.387482	0.015918
O	-1.696214	-1.389094	-0.396527
O	2.071351	1.479466	-0.361732
O	-4.150533	-1.340996	-0.227198
O	-2.939336	0.542491	-1.270510
O	3.727272	2.910677	-0.393978
C	2.409690	-0.862913	-0.041563
C	1.571789	0.228670	-0.251645
C	3.838115	-0.641954	0.049120
C	-0.359865	-1.154299	-0.261427
C	0.195991	0.107223	-0.368812
C	1.808067	-2.123753	0.059070
C	0.443606	-2.273527	-0.041855
C	4.279388	0.630173	-0.076146
C	4.734741	-1.810616	0.267459
C	3.389355	1.762917	-0.285051
C	-4.769579	-2.112610	0.827126
C	-3.859410	1.653964	-1.366337
C	-6.060875	-1.466326	1.257815
C	-3.127519	2.959569	-1.195323
H	-0.394010	0.993359	-0.560566
H	2.416558	-3.002347	0.222763
H	-0.007441	-3.253439	0.040570
H	4.466439	-2.329754	1.188870
H	5.781013	-1.529242	0.334549
H	4.631064	-2.527059	-0.549131
H	-4.086171	-2.225176	1.670737
H	-4.941302	-3.102115	0.404915
H	-4.662158	1.556651	-0.631485
H	-4.311099	1.576889	-2.354923
H	-5.887675	-0.485981	1.702252
H	-6.749681	-1.354612	0.419995
H	-6.544922	-2.094019	2.007020
H	-3.829802	3.783108	-1.328012
H	-2.334950	3.073200	-1.935501
H	-2.693132	3.046529	-0.199511

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	1.720535
S2	P3	1.917135
P3	O7	1.587706
P3	O6	1.585989
P3	O4	1.624397
O4	C12	1.363528
O5	C10	1.351359
O5	C18	1.350318
O6	C19	1.445754
O7	C20	1.446061
O8	C18	1.201418
C9	C10	1.392037
C9	C11	1.448256
C9	C14	1.400641
C10	C13	1.386109
C11	C16	1.352302
C11	C17	1.489087
C12	C15	1.395152
C12	C13	1.382731
C13	H23	1.081715
C14	H24	1.081196
C14	C15	1.376362
C15	H25	1.081880
C16	C18	1.455647
C17	H27	1.085522
C17	H26	1.091095
C17	H28	1.091265
C19	H29	1.091511
C19	C21	1.506858
C19	H30	1.089436
C20	H32	1.089617
C20	C22	1.506491
C20	H31	1.092649
C21	H33	1.090229
C21	H35	1.090692
C21	H34	1.090356
C22	H38	1.089906
C22	H36	1.090424
C22	H37	1.090386

Solvation input


CPCM Dielectric	-0.03016434Eh
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	-2119.25468852	Eh
Nuclear Repulsion	2300.42893004	Eh
Electronic Energy	-4419.68361856	Eh
One Electron Energy	-7488.49678196	Eh
Two Electron Energy	3068.81316340	Eh
Potential Energy	-4232.50984047	Eh
Kinetic Energy	2113.25515194	Eh
Virial Ratio	2.00283900
Dispersion correction	-0.018348663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.02296	31.06620	-1.95676
y	-8.64489	5.45829	-3.18660
z	0.40858	-0.65082	-0.24223
μ [Debye]			9.52481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25468852	Eh
Final Single Point Energy	-2119.27303719
CPCM Dielectric	-0.03016434	Eh
Nuclear Repulsion	2300.42893004	Eh
Dispersion correction	-0.018348663	Eh

Report data

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