myclobutanil_CONF3_octanol

Title:	myclobutanil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436169
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_CONF3_octanol
Cl	-3.144626	3.392797	0.591085
N	-0.506335	-2.334462	-0.479618
N	-0.041587	-2.591446	-1.706073
N	-2.251775	-2.241710	-1.763931
N	2.318168	-0.992603	3.083653
C	1.103246	-0.889416	0.771063
C	2.203988	-0.765133	-0.303618
C	0.358771	-2.255736	0.663855
C	3.030451	0.511255	-0.212797
C	0.082557	0.240880	0.742454
C	4.092612	0.609241	-1.304291
C	1.775166	-0.925991	2.072278
C	-0.532806	0.687816	1.907246
C	-0.326285	0.785606	-0.472013
C	3.526904	0.678699	-2.716219
C	-1.523302	1.656988	1.870593
C	-1.316710	1.752623	-0.526191
C	-1.825887	-2.122527	-0.531727
C	-1.909321	2.182810	0.649553
C	-1.121317	-2.524795	-2.441651
H	1.736474	-0.857243	-1.283152
H	2.860749	-1.634740	-0.211754
H	-0.255135	-2.407800	1.550336
H	1.082441	-3.068489	0.614721
H	3.523236	0.559809	0.762424
H	2.380718	1.389212	-0.269228
H	4.780928	-0.237553	-1.224673
H	4.692265	1.503394	-1.116940
H	-0.249533	0.287052	2.872781
H	0.122299	0.470909	-1.405015
H	3.024112	-0.243987	-3.010266
H	4.318694	0.852614	-3.446460
H	2.805939	1.493418	-2.816077
H	-1.983624	1.993147	2.789611
H	-1.618357	2.161481	-1.480864
H	-2.420072	-1.898517	0.340790
H	-1.095265	-2.693357	-3.507141

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	1.730163
N2	C18	1.337479
N2	N3	1.336497
N2	C8	1.436014
N3	C20	1.308180
N4	C18	1.309165
N4	C20	1.348101
N5	C12	1.149856
C6	C12	1.464915
C6	C8	1.559669
C6	C7	1.543379
C6	C10	1.523218
C7	H22	1.093613
C7	H21	1.089284
C7	C9	1.523304
C8	H24	1.089348
C8	H23	1.088969
C9	H25	1.093732
C9	H26	1.093685
C9	C11	1.526154
C10	C13	1.391102
C10	C14	1.392411
C11	H27	1.094156
C11	H28	1.092792
C11	C15	1.522626
C13	H29	1.083104
C13	C16	1.386261
C14	H30	1.082014
C14	C17	1.385279
C15	H33	1.092488
C15	H32	1.091068
C15	H31	1.091152
C16	C19	1.384355
C16	H34	1.081431
C17	C19	1.385144
C17	H35	1.081460
C18	H36	1.079130
C20	H37	1.079056

Solvation input


CPCM Dielectric	-0.02591906Eh
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	-1261.11196433	Eh
Nuclear Repulsion	1658.86832639	Eh
Electronic Energy	-2919.98029072	Eh
One Electron Energy	-5014.41128591	Eh
Two Electron Energy	2094.43099519	Eh
Potential Energy	-2518.03112783	Eh
Kinetic Energy	1256.91916350	Eh
Virial Ratio	2.00333578
Dispersion correction	-0.020635605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.60199	-26.40002	0.20197
y	-6.73969	6.51253	-0.22716
z	-10.96490	10.67440	-0.29050
μ [Debye]			1.06872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11196433	Eh
Final Single Point Energy	-1261.13259994
CPCM Dielectric	-0.02591906	Eh
Nuclear Repulsion	1658.86832639	Eh
Dispersion correction	-0.020635605	Eh

Report data

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