myclobutanil_CONF73_octanol

Title:	myclobutanil_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207591
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF73_octanol
Cl	-2.541967	3.663179	0.352384
N	-0.764280	-2.408313	-0.740489
N	-0.911168	-3.415207	0.124608
N	-2.889573	-2.464864	-0.314080
N	1.712527	-2.236191	2.008405
C	1.237380	-1.003542	-0.246562
C	2.614627	-0.652651	-0.865625
C	0.538246	-2.009476	-1.199776
C	3.624008	0.044241	0.043977
C	0.322029	0.196735	-0.043753
C	3.300857	1.464586	0.499617
C	1.482079	-1.689302	1.023942
C	-0.316657	0.457023	1.162366
C	0.045828	1.024003	-1.130012
C	3.253790	2.482106	-0.629561
C	-1.195252	1.522580	1.293277
C	-0.830125	2.089814	-1.017140
C	-1.952304	-1.845103	-0.986165
C	-1.445449	2.333225	0.200583
C	-2.198548	-3.412282	0.351483
H	2.438944	-0.067418	-1.770162
H	3.062652	-1.590543	-1.203377
H	1.147135	-2.904166	-1.316877
H	0.437505	-1.550509	-2.182353
H	4.572582	0.062922	-0.500999
H	3.809299	-0.582378	0.920692
H	4.074306	1.765993	1.211183
H	2.363670	1.487692	1.060271
H	-0.140517	-0.164032	2.031215
H	0.506735	0.849592	-2.094205
H	2.467057	2.266028	-1.353101
H	4.200485	2.511689	-1.173522
H	3.065463	3.485627	-0.245031
H	-1.678449	1.707767	2.242808
H	-1.027526	2.719561	-1.873920
H	-2.081748	-1.009631	-1.656472
H	-2.660851	-4.127537	1.014004

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	1.730368
N2	C8	1.437564
N2	C18	1.337521
N2	N3	1.335591
N3	C20	1.307222
N4	C20	1.348366
N4	C18	1.309303
N5	C12	1.149505
C6	C8	1.552195
C6	C7	1.550217
C6	C10	1.523044
C6	C12	1.464351
C7	C9	1.527051
C7	H22	1.092906
C7	H21	1.091581
C8	H24	1.089154
C8	H23	1.088544
C9	C11	1.526242
C9	H25	1.094139
C9	H26	1.093441
C10	C14	1.393061
C10	C13	1.389386
C11	C15	1.520725
C11	H27	1.093342
C11	H28	1.092331
C13	C16	1.387256
C13	H29	1.082420
C14	C17	1.384192
C14	H30	1.082831
C15	H32	1.092245
C15	H33	1.091048
C15	H31	1.090481
C16	C19	1.383374
C16	H34	1.081380
C17	C19	1.385901
C17	H35	1.081490
C18	H36	1.078926
C20	H37	1.079003

Solvation input


CPCM Dielectric	-0.03191558Eh
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	-1261.10928885	Eh
Nuclear Repulsion	1680.45055612	Eh
Electronic Energy	-2941.55984497	Eh
One Electron Energy	-5057.82303428	Eh
Two Electron Energy	2116.26318931	Eh
Potential Energy	-2518.04010644	Eh
Kinetic Energy	1256.93081759	Eh
Virial Ratio	2.00332434
Dispersion correction	-0.021778651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61010	-25.19936	1.41074
y	-0.38349	1.59613	1.21264
z	-7.03815	4.52380	-2.51435
μ [Debye]			7.95003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10928885	Eh
Final Single Point Energy	-1261.13106751
CPCM Dielectric	-0.03191558	Eh
Nuclear Repulsion	1680.45055612	Eh
Dispersion correction	-0.021778651	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License