myclobutanil_CONF18_water

Title:	myclobutanil_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207576
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_CONF18_water
Cl	-3.835367	2.929878	0.627093
N	-0.244709	-2.127861	-0.452495
N	0.164211	-2.327634	-1.710500
N	-2.075649	-2.204467	-1.621983
N	2.453013	-0.196330	2.944044
C	1.177764	-0.424843	0.670959
C	2.170934	-0.102607	-0.467441
C	0.673633	-1.898204	0.628861
C	3.510258	-0.825187	-0.378726
C	-0.037847	0.495177	0.674335
C	4.333108	-0.687497	-1.656395
C	1.891831	-0.283608	1.942547
C	-0.759514	0.711298	1.844345
C	-0.517135	1.041589	-0.511416
C	4.666213	0.749492	-2.027981
C	-1.924111	1.461955	1.840575
C	-1.684305	1.789289	-0.533015
C	-1.576237	-2.041596	-0.422709
C	-2.379026	1.994717	0.645812
C	-0.965592	-2.367460	-2.366430
H	2.329961	0.977912	-0.469893
H	1.694781	-0.354467	-1.415841
H	0.153633	-2.135544	1.555888
H	1.506360	-2.591813	0.536656
H	3.360111	-1.889928	-0.182061
H	4.089707	-0.435470	0.462766
H	3.798663	-1.165128	-2.482492
H	5.260323	-1.250520	-1.528946
H	-0.427212	0.295012	2.787271
H	0.003874	0.893098	-1.446502
H	3.776274	1.323413	-2.288545
H	5.334168	0.785357	-2.889017
H	5.163358	1.267348	-1.205309
H	-2.465762	1.622392	2.761952
H	-2.041178	2.202247	-1.466028
H	-2.133748	-1.885076	0.487347
H	-0.990564	-2.531969	-3.432011

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	1.730840
N2	C8	1.437159
N2	N3	1.337797
N2	C18	1.334652
N3	C20	1.307014
N4	C20	1.346475
N4	C18	1.309274
N5	C12	1.151321
C6	C8	1.557791
C6	C7	1.544726
C6	C10	1.524519
C6	C12	1.465188
C7	C9	1.524395
C7	H21	1.092162
C7	H22	1.090696
C8	H23	1.089086
C8	H24	1.087672
C9	C11	1.525935
C9	H26	1.093503
C9	H25	1.093112
C10	C13	1.391558
C10	C14	1.390787
C11	C15	1.521175
C11	H27	1.093709
C11	H28	1.092230
C13	C16	1.385564
C13	H29	1.082972
C14	C17	1.386293
C14	H30	1.080688
C15	H33	1.091841
C15	H31	1.090537
C15	H32	1.090336
C16	C19	1.385006
C16	H34	1.080769
C17	C19	1.383644
C17	H35	1.080928
C18	H36	1.078665
C20	H37	1.078494

Solvation input


CPCM Dielectric	-0.02995830Eh
Parameters:
Epsilon	78.3550
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	-1261.10235240	Eh
Nuclear Repulsion	1652.60510486	Eh
Electronic Energy	-2913.70745726	Eh
One Electron Energy	-5001.80910768	Eh
Two Electron Energy	2088.10165042	Eh
Potential Energy	-2518.05224509	Eh
Kinetic Energy	1256.94989268	Eh
Virial Ratio	2.00330360
Dispersion correction	-0.020417535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.81189	-31.47997	0.33192
y	-8.45452	8.06759	-0.38693
z	-10.36653	10.01438	-0.35214
μ [Debye]			1.57486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1023524	Eh
Final Single Point Energy	-1261.12276994
CPCM Dielectric	-0.0299583	Eh
Nuclear Repulsion	1652.60510486	Eh
Dispersion correction	-0.020417535	Eh

Report data

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