Ethiprole_CONF6_octanol

Title:	Ethiprole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352416
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF6_octanol
Cl	-0.474424	1.735947	1.944794
Cl	-0.679910	-1.453642	-2.367403
S	4.370861	-0.826579	0.318090
F	-5.309629	-1.192684	0.852035
F	-5.509879	0.946983	0.800627
F	-5.587766	-0.180911	-1.026206
O	4.102084	-2.197411	0.904078
N	0.668230	0.200272	-0.325188
N	1.217347	0.927206	-1.314095
N	1.260923	-1.258486	1.468539
N	4.211373	1.771383	-2.798256
C	1.578584	-0.489451	0.412359
C	2.811259	-0.164597	-0.134620
C	-0.730801	0.141155	-0.204406
C	2.502548	0.701303	-1.203017
C	-1.386401	0.811603	0.822098
C	-1.480646	-0.599679	-1.113571
C	-3.489482	0.019569	0.016480
C	4.755428	0.253742	1.728935
C	-2.764446	0.752169	0.942943
C	-2.858430	-0.659163	-1.016250
C	4.961580	1.691941	1.301995
C	-4.981594	-0.095894	0.159258
C	3.431701	1.304338	-2.092982
H	3.952122	0.145024	2.460269
H	5.667347	-0.168713	2.156783
H	-3.250533	1.281367	1.750800
H	-3.418504	-1.238844	-1.737500
H	1.984914	-1.901637	1.757426
H	0.327579	-1.641077	1.518298
H	5.303580	2.274515	2.157546
H	5.718460	1.782825	0.521836
H	4.039279	2.149775	0.944977

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	1.716555
Cl2	C17	1.715379
S3	C19	1.818095
S3	O7	1.514861
S3	C13	1.753717
F4	C23	1.338094
F5	C23	1.333429
F6	C23	1.334165
N8	N9	1.344582
N8	C14	1.405479
N8	C12	1.359573
N9	C15	1.309623
N10	H29	1.010575
N10	C12	1.344559
N10	H30	1.009942
N11	C24	1.150405
C12	C13	1.387157
C13	C15	1.409453
C14	C16	1.390332
C14	C17	1.392007
C15	C24	1.420920
C16	C20	1.384610
C17	C21	1.382497
C18	C20	1.385898
C18	C21	1.387600
C18	C23	1.503368
C19	C22	1.514329
C19	H25	1.091774
C19	H26	1.092300
C20	H27	1.081186
C21	H28	1.081626
C22	H32	1.090768
C22	H31	1.090103
C22	H33	1.089822

Solvation input


CPCM Dielectric	-0.03506134Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2413.28708633	Eh
Nuclear Repulsion	2592.18639331	Eh
Electronic Energy	-5005.47347963	Eh
One Electron Energy	-8475.95194583	Eh
Two Electron Energy	3470.47846619	Eh
Potential Energy	-4820.37305058	Eh
Kinetic Energy	2407.08596426	Eh
Virial Ratio	2.00257619
Dispersion correction	-0.019782003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.75681	-37.64063	-1.88381
y	2.45916	-2.56544	-0.10628
z	10.88964	-8.39714	2.49250
μ [Debye]			7.94596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28708633	Eh
Final Single Point Energy	-2413.30686833
CPCM Dielectric	-0.03506134	Eh
Nuclear Repulsion	2592.18639331	Eh
Dispersion correction	-0.019782003	Eh

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