Coumaphos_CONF4_octanol

Title:	Coumaphos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385555
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_CONF4_octanol
Cl	5.888340	0.897638	-0.007526
S	-2.857406	0.903731	1.529736
P	-3.013506	-0.221705	-0.013374
O	-1.827892	-1.312059	-0.224568
O	2.038747	1.413050	-0.484316
O	-4.276678	-1.177594	-0.094379
O	-3.004522	0.455068	-1.449052
O	3.748478	2.769641	-0.654418
C	2.286017	-0.886165	0.109535
C	1.491092	0.203238	-0.235174
C	3.719766	-0.709153	0.196202
C	-0.488089	-1.102978	-0.107341
C	0.112338	0.117985	-0.352902
C	1.639146	-2.105004	0.347721
C	0.272120	-2.217203	0.248498
C	4.210131	0.523801	-0.064582
C	4.566519	-1.879719	0.557827
C	3.366055	1.655052	-0.419910
C	-4.974916	-1.680782	1.061011
C	-3.793825	1.628953	-1.744841
C	-4.222166	-2.791950	1.749623
C	-2.951336	2.877770	-1.679298
H	-0.445333	0.996948	-0.646942
H	2.214529	-2.978939	0.619261
H	-0.217827	-3.162919	0.438476
H	4.449227	-2.674392	-0.180879
H	4.260355	-2.287370	1.522349
H	5.621534	-1.631826	0.618279
H	-5.927655	-2.036577	0.672685
H	-5.179093	-0.857825	1.748676
H	-4.650864	1.697148	-1.070723
H	-4.181963	1.468572	-2.750156
H	-3.298905	-2.438139	2.210122
H	-4.847778	-3.201518	2.543641
H	-3.982438	-3.602839	1.061557
H	-2.083191	2.807466	-2.335356
H	-2.610111	3.081510	-0.664710
H	-3.549070	3.728466	-2.009052

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	1.720289
S2	P3	1.916289
P3	O7	1.587222
P3	O6	1.586155
P3	O4	1.624548
O4	C12	1.361076
O5	C18	1.350726
O5	C10	1.351164
O6	C19	1.440715
O7	C20	1.445163
O8	C18	1.201478
C9	C11	1.447232
C9	C14	1.400265
C9	C10	1.391951
C10	C13	1.386395
C11	C16	1.352273
C11	C17	1.489291
C12	C15	1.395004
C12	C13	1.382593
C13	H23	1.081680
C14	C15	1.375207
C14	H24	1.081000
C15	H25	1.081905
C16	C18	1.455490
C17	H28	1.085432
C17	H27	1.090971
C17	H26	1.091306
C19	H29	1.088622
C19	C21	1.508480
C19	H30	1.091709
C20	C22	1.507855
C20	H32	1.089510
C20	H31	1.092521
C21	H35	1.090158
C21	H33	1.090712
C21	H34	1.090688
C22	H37	1.089648
C22	H38	1.090737
C22	H36	1.090427

Solvation input


CPCM Dielectric	-0.03008851Eh
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	-2119.25486969	Eh
Nuclear Repulsion	2313.84954175	Eh
Electronic Energy	-4433.10441144	Eh
One Electron Energy	-7515.31337746	Eh
Two Electron Energy	3082.20896602	Eh
Potential Energy	-4232.52983187	Eh
Kinetic Energy	2113.27496218	Eh
Virial Ratio	2.00282969
Dispersion correction	-0.018667818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.40979	26.44375	-1.96604
y	-11.43067	8.26222	-3.16846
z	1.61480	-1.47494	0.13986
μ [Debye]			9.48468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25486969	Eh
Final Single Point Energy	-2119.27353751
CPCM Dielectric	-0.03008851	Eh
Nuclear Repulsion	2313.84954175	Eh
Dispersion correction	-0.018667818	Eh

Report data

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