myclobutanil_CONF101_octanol

Title:	myclobutanil_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436180
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF101_octanol
Cl	-2.055099	4.987331	0.308710
N	-0.577064	-2.886838	-0.740270
N	-1.011421	-3.745946	0.185185
N	0.234812	-4.805519	-1.342782
N	0.231783	-1.713982	2.582016
C	0.088837	-0.655196	0.196782
C	1.516678	-0.694383	-0.394604
C	-0.898355	-1.486194	-0.664252
C	2.527098	0.168395	0.350113
C	-0.454016	0.767857	0.265055
C	3.936715	0.058271	-0.225007
C	0.148066	-1.246054	1.535537
C	-0.958458	1.324036	1.433799
C	-0.465103	1.539751	-0.895124
C	4.067804	0.581283	-1.648446
C	-1.453579	2.620206	1.454934
C	-0.956760	2.833689	-0.890674
C	0.167707	-3.533244	-1.644212
C	-1.446954	3.367468	0.291029
C	-0.501436	-4.880798	-0.215319
H	1.448224	-0.386128	-1.440344
H	1.867312	-1.729704	-0.401527
H	-0.901360	-1.080962	-1.675346
H	-1.907964	-1.394240	-0.267798
H	2.552913	-0.124965	1.403688
H	2.212714	1.215822	0.330605
H	4.267681	-0.983849	-0.183303
H	4.615929	0.616938	0.423672
H	-0.975373	0.760696	2.357637
H	-0.082370	1.146628	-1.828382
H	5.107598	0.561051	-1.978127
H	3.720969	1.614285	-1.724764
H	3.495637	-0.011470	-2.364058
H	-1.836874	3.034137	2.377492
H	-0.951189	3.416161	-1.801718
H	0.621054	-3.043679	-2.492177
H	-0.672052	-5.801502	0.320552

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	C19	1.730349
N2	C8	1.439031
N2	N3	1.335365
N2	C18	1.337773
N3	C20	1.307049
N4	C18	1.309216
N4	C20	1.348666
N5	C12	1.149384
C6	C7	1.545963
C6	C12	1.464543
C6	C10	1.524608
C6	C8	1.551285
C7	H22	1.093106
C7	H21	1.092373
C7	C9	1.523134
C8	H23	1.089281
C8	H24	1.088550
C9	H25	1.093959
C9	C11	1.526404
C9	H26	1.093765
C10	C14	1.393542
C10	C13	1.389158
C11	H28	1.092806
C11	C15	1.522138
C11	H27	1.094208
C13	C16	1.387677
C13	H29	1.082181
C14	H30	1.082590
C14	C17	1.384204
C15	H31	1.090995
C15	H32	1.092342
C15	H33	1.091252
C16	H34	1.081373
C16	C19	1.383156
C17	H35	1.081344
C17	C19	1.386229
C18	H36	1.079000
C20	H37	1.078871

Solvation input


CPCM Dielectric	-0.03184437Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.11230502	Eh
Nuclear Repulsion	1612.25603429	Eh
Electronic Energy	-2873.36833930	Eh
One Electron Energy	-4921.10186300	Eh
Two Electron Energy	2047.73352370	Eh
Potential Energy	-2518.03163956	Eh
Kinetic Energy	1256.91933454	Eh
Virial Ratio	2.00333591
Dispersion correction	-0.018981649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03679	-23.70028	0.33651
y	-8.80016	10.42925	1.62908
z	-8.74561	6.59168	-2.15393
μ [Debye]			6.91750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11230502	Eh
Final Single Point Energy	-1261.13128667
CPCM Dielectric	-0.03184437	Eh
Nuclear Repulsion	1612.25603429	Eh
Dispersion correction	-0.018981649	Eh

Report data

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