myclobutanil_CONF59_octanol

Title:	myclobutanil_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207594
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_CONF59_octanol
Cl	-3.865123	3.118104	0.283336
N	-0.308594	-2.099230	-0.709918
N	-0.303446	-3.100373	0.173350
N	-2.370594	-2.762014	-0.616163
N	1.692398	-1.335732	2.377390
C	1.148450	-0.237861	0.067983
C	2.401119	0.579737	-0.332566
C	0.883657	-1.344222	-0.983612
C	3.714552	-0.193100	-0.369821
C	-0.091371	0.642603	0.178036
C	4.881454	0.708921	-0.755305
C	1.432035	-0.867249	1.360543
C	-0.382089	1.546565	-0.841472
C	-0.998471	0.513854	1.223621
C	6.208249	-0.033425	-0.777942
C	-1.536206	2.311381	-0.814653
C	-2.159457	1.271793	1.264466
C	-1.549491	-1.902716	-1.166658
C	-2.419835	2.167552	0.242978
C	-1.557732	-3.469567	0.193781
H	2.488179	1.417530	0.363026
H	2.218544	1.011676	-1.318482
H	1.719751	-2.038036	-1.040435
H	0.776145	-0.872602	-1.959773
H	3.655608	-1.018613	-1.084858
H	3.919237	-0.641542	0.606829
H	4.942713	1.544528	-0.051652
H	4.691542	1.150584	-1.738174
H	0.284989	1.671506	-1.684100
H	-0.822099	-0.184292	2.031890
H	6.446181	-0.453166	0.201465
H	7.029114	0.628073	-1.058542
H	6.192618	-0.857612	-1.493859
H	-1.738937	3.009768	-1.615085
H	-2.849423	1.154412	2.088775
H	-1.797711	-1.142311	-1.890843
H	-1.900890	-4.282049	0.815283

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	1.730328
N2	C8	1.437501
N2	C18	1.336808
N2	N3	1.335094
N3	C20	1.307652
N4	C20	1.348104
N4	C18	1.309827
N5	C12	1.149453
C6	C8	1.549194
C6	C7	1.548575
C6	C10	1.524626
C6	C12	1.465354
C7	C9	1.524392
C7	H21	1.092394
C7	H22	1.091758
C8	H24	1.089438
C8	H23	1.087961
C9	C11	1.524434
C9	H26	1.094002
C9	H25	1.093720
C10	C13	1.393220
C10	C14	1.390200
C11	C15	1.520518
C11	H28	1.094150
C11	H27	1.094129
C13	C16	1.384792
C13	H29	1.081954
C14	C17	1.387093
C14	H30	1.082503
C15	H33	1.091818
C15	H31	1.091802
C15	H32	1.090933
C16	C19	1.385666
C16	H34	1.081451
C17	C19	1.383336
C17	H35	1.081349
C18	H36	1.079015
C20	H37	1.078957

Solvation input


CPCM Dielectric	-0.03203067Eh
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	-1261.11287678	Eh
Nuclear Repulsion	1629.14011745	Eh
Electronic Energy	-2890.25299423	Eh
One Electron Energy	-4955.16540309	Eh
Two Electron Energy	2064.91240886	Eh
Potential Energy	-2518.04041835	Eh
Kinetic Energy	1256.92754157	Eh
Virial Ratio	2.00332981
Dispersion correction	-0.019292661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.24431	-36.90466	1.33965
y	-4.18337	5.72842	1.54505
z	-8.66416	6.22044	-2.44372
μ [Debye]			8.09937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11287678	Eh
Final Single Point Energy	-1261.13216944
CPCM Dielectric	-0.03203067	Eh
Nuclear Repulsion	1629.14011745	Eh
Dispersion correction	-0.019292661	Eh

Report data

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