myclobutanil_CONF8_octanol

Title:	myclobutanil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436157
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_CONF8_octanol
Cl	-2.797823	3.608929	0.069953
N	-0.726591	-2.505370	-0.491466
N	-1.899081	-1.986512	-0.866006
N	-2.181876	-3.408785	0.839069
N	1.928536	-1.882022	1.917269
C	1.182784	-0.897399	-0.385305
C	2.444470	-0.512880	-1.199459
C	0.501138	-2.087491	-1.113535
C	3.121884	0.802052	-0.831843
C	0.202473	0.253364	-0.230213
C	3.659586	0.909917	0.589561
C	1.601406	-1.409975	0.921129
C	-0.225190	0.931062	-1.369321
C	-0.317796	0.630684	0.999855
C	4.475551	2.177693	0.793074
C	-1.142999	1.962298	-1.285815
C	-1.241916	1.661500	1.101353
C	-0.910954	-3.351732	0.528833
C	-1.647556	2.320059	-0.044363
C	-2.740267	-2.556068	-0.044241
H	2.151428	-0.469149	-2.251128
H	3.159708	-1.336168	-1.125510
H	1.185298	-2.934470	-1.159651
H	0.270532	-1.794820	-2.135946
H	2.441632	1.636231	-1.025497
H	3.951552	0.929548	-1.533594
H	4.275795	0.035907	0.821171
H	2.837213	0.904369	1.309862
H	0.152667	0.663190	-2.348121
H	-0.018539	0.127927	1.910644
H	4.839516	2.255809	1.818419
H	3.880382	3.070077	0.588652
H	5.344707	2.204012	0.132675
H	-1.460582	2.478350	-2.181537
H	-1.634890	1.938901	2.069848
H	-0.106939	-3.899180	0.995535
H	-3.799748	-2.356204	-0.085636

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	1.731291
N2	N3	1.335749
N2	C18	1.338405
N2	C8	1.438371
N3	C20	1.306631
N4	C20	1.348764
N4	C18	1.309482
N5	C12	1.149842
C6	C8	1.552829
C6	C12	1.464496
C6	C7	1.550017
C6	C10	1.519644
C7	C9	1.524164
C7	H22	1.093086
C7	H21	1.092609
C8	H24	1.088191
C8	H23	1.089759
C9	C11	1.523531
C9	H26	1.094102
C9	H25	1.093663
C10	C14	1.387846
C10	C13	1.392745
C11	C15	1.521339
C11	H28	1.093234
C11	H27	1.094189
C13	H29	1.082858
C13	C16	1.383038
C14	C17	1.388121
C14	H30	1.082523
C15	H31	1.090828
C15	H33	1.091903
C15	H32	1.091954
C16	C19	1.387002
C16	H34	1.081428
C17	C19	1.382356
C17	H35	1.081371
C18	H36	1.078865
C20	H37	1.078962

Solvation input


CPCM Dielectric	-0.02866706Eh
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	-1261.11143574	Eh
Nuclear Repulsion	1663.03435858	Eh
Electronic Energy	-2924.14579432	Eh
One Electron Energy	-5023.39705207	Eh
Two Electron Energy	2099.25125776	Eh
Potential Energy	-2518.04043600	Eh
Kinetic Energy	1256.92900026	Eh
Virial Ratio	2.00332750
Dispersion correction	-0.020533747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72251	-28.04762	1.67488
y	-1.88040	2.16408	0.28369
z	-3.97467	1.81730	-2.15738
μ [Debye]			6.97954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11143574	Eh
Final Single Point Energy	-1261.13196949
CPCM Dielectric	-0.02866706	Eh
Nuclear Repulsion	1663.03435858	Eh
Dispersion correction	-0.020533747	Eh

Report data

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