Coumaphos_CONF108_octanol

Title:	Coumaphos_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385587
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_CONF108_octanol
Cl	5.919511	-0.324308	0.487096
S	-3.167343	1.385504	1.744486
P	-3.124881	0.140811	0.291460
O	-1.952554	0.387011	-0.819854
O	2.326484	-1.507981	-0.508296
O	-2.928068	-1.355243	0.776683
O	-4.376431	0.060914	-0.680427
O	4.264247	-2.523439	-0.467281
C	2.073857	0.788086	0.103083
C	1.541916	-0.420761	-0.338855
C	3.491637	0.865785	0.389288
C	-0.632850	0.516608	-0.480476
C	0.196016	-0.577397	-0.626703
C	1.198827	1.872433	0.236520
C	-0.142619	1.747369	-0.051519
C	4.225640	-0.252736	0.198026
C	4.055777	2.156375	0.870950
C	3.655458	-1.506023	-0.275375
C	-2.972942	-2.503149	-0.103998
C	-5.179185	1.203460	-1.044020
C	-2.149600	-3.599947	0.517355
C	-4.477462	2.132738	-2.003162
H	-0.184158	-1.528869	-0.976278
H	1.572769	2.830455	0.569154
H	-0.805805	2.595594	0.043004
H	3.894643	2.940426	0.129386
H	5.120704	2.100123	1.073030
H	3.554337	2.470967	1.787482
H	-2.589517	-2.245533	-1.092940
H	-4.015011	-2.806647	-0.212727
H	-5.485632	1.729485	-0.137571
H	-6.069941	0.775975	-1.501052
H	-2.528333	-3.876674	1.501595
H	-2.194552	-4.484567	-0.118055
H	-1.103170	-3.310376	0.616202
H	-4.123176	1.605184	-2.888936
H	-3.636084	2.649934	-1.541195
H	-5.186763	2.893579	-2.331388

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	1.719850
S2	P3	1.913726
P3	O4	1.634009
P3	O6	1.585041
P3	O7	1.586608
O4	C12	1.368792
O5	C10	1.351408
O5	C18	1.349232
O6	C19	1.447515
O7	C20	1.442922
O8	C18	1.201078
C9	C11	1.448465
C9	C14	1.399747
C9	C10	1.392689
C10	C13	1.385221
C11	C17	1.488581
C11	C16	1.351455
C12	C13	1.380307
C12	C15	1.392517
C13	H23	1.082605
C14	H24	1.080872
C14	C15	1.377710
C15	H25	1.080850
C16	C18	1.456003
C17	H27	1.085389
C17	H28	1.091073
C17	H26	1.091154
C19	C21	1.505635
C19	H29	1.091507
C19	H30	1.090798
C20	H32	1.088608
C20	H31	1.091907
C20	C22	1.508617
C21	H35	1.090247
C21	H33	1.090296
C21	H34	1.090100
C22	H36	1.090150
C22	H38	1.090743
C22	H37	1.090331

Solvation input


CPCM Dielectric	-0.03232057Eh
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	-2119.25502405	Eh
Nuclear Repulsion	2316.47234210	Eh
Electronic Energy	-4435.72736616	Eh
One Electron Energy	-7520.05645074	Eh
Two Electron Energy	3084.32908458	Eh
Potential Energy	-4232.52892885	Eh
Kinetic Energy	2113.27390480	Eh
Virial Ratio	2.00283026
Dispersion correction	-0.019179127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.53654	25.66673	-1.86981
y	4.55894	-2.74505	1.81389
z	-6.41279	5.23702	-1.17577
μ [Debye]			7.26475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25502405	Eh
Final Single Point Energy	-2119.27420318
CPCM Dielectric	-0.03232057	Eh
Nuclear Repulsion	2316.4723421	Eh
Dispersion correction	-0.019179127	Eh

Report data

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