myclobutanil_CONF25_octanol

Title:	myclobutanil_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436170
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_CONF25_octanol
Cl	-2.181737	4.910473	0.663118
N	-0.610639	-2.892230	-0.658732
N	0.062384	-3.291002	-1.742341
N	-0.339971	-5.027004	-0.387615
N	0.561917	-1.787647	2.543813
C	0.111662	-0.655382	0.231967
C	1.442696	-0.655892	-0.552706
C	-0.978024	-1.514530	-0.464464
C	2.511660	0.245778	0.051433
C	-0.453542	0.751438	0.385486
C	3.865019	0.102029	-0.639011
C	0.364151	-1.261293	1.540768
C	-0.787907	1.299672	1.616970
C	-0.665824	1.514298	-0.761238
C	3.860411	0.511738	-2.104798
C	-1.318954	2.578641	1.710650
C	-1.196776	2.790003	-0.684508
C	-0.843389	-3.939388	0.140098
C	-1.520353	3.314904	0.557256
C	0.202282	-4.574360	-1.535763
H	1.221286	-0.360289	-1.580241
H	1.819816	-1.679413	-0.606847
H	-1.196909	-1.086721	-1.441094
H	-1.895245	-1.484060	0.122315
H	2.635460	0.010570	1.113203
H	2.192470	1.290910	0.005278
H	4.211110	-0.931984	-0.547543
H	4.592597	0.713189	-0.099095
H	-0.640896	0.743708	2.533903
H	-0.413617	1.127674	-1.740672
H	4.867721	0.480259	-2.522714
H	3.486279	1.530201	-2.231356
H	3.240808	-0.145200	-2.717418
H	-1.568968	2.987275	2.680121
H	-1.351173	3.365617	-1.586814
H	-1.382662	-3.861551	1.071425
H	0.710456	-5.211701	-2.242663

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	1.730455
N2	N3	1.336483
N2	C8	1.439017
N2	C18	1.337476
N3	C20	1.307384
N4	C18	1.309511
N4	C20	1.348024
N5	C12	1.149895
C6	C7	1.545110
C6	C12	1.464185
C6	C10	1.523866
C6	C8	1.552600
C7	H21	1.091894
C7	H22	1.092129
C7	C9	1.523377
C8	H24	1.089281
C8	H23	1.088456
C9	H25	1.094534
C9	H26	1.093761
C9	C11	1.526092
C10	C14	1.393555
C10	C13	1.388853
C11	H28	1.092884
C11	C15	1.521977
C11	H27	1.094225
C13	C16	1.388002
C13	H29	1.082347
C14	H30	1.082764
C14	C17	1.383915
C15	H33	1.091228
C15	H32	1.092364
C15	H31	1.091017
C16	H34	1.081371
C16	C19	1.383099
C17	H35	1.081354
C17	C19	1.386435
C18	H36	1.079001
C20	H37	1.078959

Solvation input


CPCM Dielectric	-0.02680597Eh
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	-1261.11363089	Eh
Nuclear Repulsion	1611.92614244	Eh
Electronic Energy	-2873.03977334	Eh
One Electron Energy	-4920.50619505	Eh
Two Electron Energy	2047.46642171	Eh
Potential Energy	-2518.03296288	Eh
Kinetic Energy	1256.91933198	Eh
Virial Ratio	2.00333697
Dispersion correction	-0.018945542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49287	-22.96067	-0.46781
y	-8.79557	10.25141	1.45583
z	-10.28459	9.18071	-1.10388
μ [Debye]			4.79373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11363089	Eh
Final Single Point Energy	-1261.13257644
CPCM Dielectric	-0.02680597	Eh
Nuclear Repulsion	1611.92614244	Eh
Dispersion correction	-0.018945542	Eh

Report data

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