Coumaphos_CONF70_octanol

Title:	Coumaphos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385538
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_CONF70_octanol
Cl	5.696706	0.639700	-0.705724
S	-3.639141	1.746128	0.897805
P	-3.221989	-0.014881	0.272933
O	-1.997484	-0.781709	1.033103
O	2.187012	-1.047489	-1.079240
O	-4.391123	-1.051804	0.514495
O	-2.799346	-0.162667	-1.255167
O	4.069425	-1.288227	-2.167838
C	1.940136	0.500317	0.724992
C	1.421757	-0.475994	-0.122968
C	3.327043	0.892630	0.574697
C	-0.704450	-0.342978	0.919585
C	0.108869	-0.909254	-0.041347
C	1.082815	1.044452	1.688460
C	-0.229665	0.635482	1.788934
C	4.041256	0.286691	-0.399970
C	3.882684	1.927367	1.489292
C	3.480539	-0.724549	-1.285530
C	-4.348144	-2.445368	0.120351
C	-2.738792	0.923904	-2.202758
C	-4.132399	-3.337723	1.315185
C	-1.359334	1.527674	-2.260080
H	-0.259104	-1.675389	-0.711553
H	1.446363	1.800862	2.369907
H	-0.880509	1.058865	2.541371
H	3.799054	1.600547	2.527052
H	3.319027	2.857089	1.397440
H	4.926633	2.147514	1.289778
H	-3.583053	-2.613209	-0.638962
H	-5.314559	-2.642355	-0.341325
H	-3.486868	1.676381	-1.949849
H	-3.015575	0.483565	-3.159679
H	-4.206322	-4.377551	0.994363
H	-3.148407	-3.197810	1.759887
H	-4.889550	-3.172880	2.081175
H	-1.350906	2.317050	-3.013353
H	-0.606204	0.791924	-2.542398
H	-1.073955	1.975195	-1.307177

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	1.720063
S2	P3	1.914584
P3	O7	1.592343
P3	O6	1.581277
P3	O4	1.632573
O4	C12	1.370149
O5	C18	1.349095
O5	C10	1.351546
O6	C19	1.448868
O7	C20	1.442994
O8	C18	1.201244
C9	C10	1.393175
C9	C11	1.449141
C9	C14	1.399769
C10	C13	1.384937
C11	C17	1.488590
C11	C16	1.351754
C12	C15	1.392326
C12	C13	1.380415
C13	H23	1.082378
C14	H24	1.081061
C14	C15	1.378389
C15	H25	1.081209
C16	C18	1.456443
C17	H26	1.091215
C17	H28	1.085403
C17	H27	1.091114
C19	H29	1.090913
C19	H30	1.088993
C19	C21	1.506808
C20	H31	1.090781
C20	C22	1.506894
C20	H32	1.089130
C21	H33	1.090703
C21	H34	1.088841
C21	H35	1.089583
C22	H36	1.091149
C22	H38	1.090752
C22	H37	1.090063

Solvation input


CPCM Dielectric	-0.03069738Eh
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	-2119.25390810	Eh
Nuclear Repulsion	2341.19612230	Eh
Electronic Energy	-4460.45003039	Eh
One Electron Energy	-7569.30811723	Eh
Two Electron Energy	3108.85808684	Eh
Potential Energy	-4232.51809839	Eh
Kinetic Energy	2113.26419029	Eh
Virial Ratio	2.00283434
Dispersion correction	-0.020183664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.52380	20.64360	-0.88019
y	-1.93877	2.17256	0.23379
z	2.06277	-1.21702	0.84576
μ [Debye]			3.15910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2539081	Eh
Final Single Point Energy	-2119.27409176
CPCM Dielectric	-0.03069738	Eh
Nuclear Repulsion	2341.1961223	Eh
Dispersion correction	-0.020183664	Eh

Report data

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