Coumaphos_CONF51_octanol

Title:	Coumaphos_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385548
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_CONF51_octanol
Cl	6.197462	0.082911	0.467243
S	-3.097822	1.792885	0.643543
P	-3.089927	0.074501	-0.206479
O	-1.674591	-0.395293	-0.849092
O	2.903748	-0.198618	-1.628523
O	-3.415765	-1.198538	0.682493
O	-4.030659	-0.131731	-1.465265
O	5.020501	-0.155029	-2.186598
C	2.184391	-0.091175	0.647472
C	1.907841	-0.185995	-0.715085
C	3.562415	0.003678	1.079289
C	-0.432993	-0.276177	-0.303619
C	0.616700	-0.268195	-1.204523
C	1.097172	-0.101826	1.526076
C	-0.199278	-0.199919	1.069461
C	4.515273	-0.017550	0.120729
C	3.851880	0.119996	2.535567
C	4.211493	-0.125899	-1.299172
C	-4.467606	-1.222764	1.669718
C	-4.350692	0.929308	-2.391426
C	-3.940042	-1.861668	2.927564
C	-5.718141	1.491222	-2.096741
H	0.435514	-0.332362	-2.270249
H	1.264354	-0.038757	2.592293
H	-1.008636	-0.226193	1.785163
H	3.376867	1.012796	2.945854
H	4.914755	0.178370	2.749106
H	3.447481	-0.738351	3.074319
H	-5.297106	-1.792226	1.249484
H	-4.822380	-0.209835	1.871732
H	-4.313607	0.474378	-3.380839
H	-3.588792	1.710973	-2.358143
H	-3.573515	-2.871939	2.743369
H	-3.134962	-1.271225	3.366419
H	-4.744488	-1.927329	3.660702
H	-6.483352	0.714678	-2.123524
H	-5.971140	2.235195	-2.852961
H	-5.749487	1.979085	-1.122421

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	1.720443
S2	P3	1.917145
P3	O7	1.584945
P3	O6	1.586528
P3	O4	1.623833
O4	C12	1.361358
O5	C18	1.350540
O5	C10	1.351429
O6	C19	1.442765
O7	C20	1.444299
O8	C18	1.201194
C9	C14	1.397893
C9	C11	1.447209
C9	C10	1.393568
C10	C13	1.383239
C11	C17	1.489317
C11	C16	1.351749
C12	C13	1.383310
C12	C15	1.394915
C13	H23	1.082921
C14	H24	1.081086
C14	C15	1.378007
C15	H25	1.080731
C16	C18	1.456070
C17	H26	1.091359
C17	H27	1.085684
C17	H28	1.091124
C19	H30	1.092108
C19	H29	1.090392
C19	C21	1.506220
C20	H31	1.089621
C20	H32	1.092062
C20	C22	1.507482
C21	H33	1.090375
C21	H35	1.090383
C21	H34	1.090583
C22	H36	1.090544
C22	H38	1.090088
C22	H37	1.090584

Solvation input


CPCM Dielectric	-0.02993259Eh
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	-2119.25425895	Eh
Nuclear Repulsion	2275.40909040	Eh
Electronic Energy	-4394.66334934	Eh
One Electron Energy	-7438.07508487	Eh
Two Electron Energy	3043.41173553	Eh
Potential Energy	-4232.52768112	Eh
Kinetic Energy	2113.27342217	Eh
Virial Ratio	2.00283013
Dispersion correction	-0.017850585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.70001	35.58712	-3.11289
y	-1.52996	1.09216	-0.43781
z	10.70376	-8.49170	2.21206
μ [Debye]			9.77022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25425895	Eh
Final Single Point Energy	-2119.27210953
CPCM Dielectric	-0.02993259	Eh
Nuclear Repulsion	2275.4090904	Eh
Dispersion correction	-0.017850585	Eh

Report data

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