myclobutanil_CONF101_water

Title:	myclobutanil_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207581
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_CONF101_water
Cl	-2.056893	4.986832	0.283190
N	-0.586415	-2.879779	-0.740208
N	-1.010336	-3.761901	0.170034
N	0.279272	-4.773053	-1.363117
N	0.220009	-1.707379	2.600619
C	0.085240	-0.654520	0.211811
C	1.512346	-0.705215	-0.379403
C	-0.907609	-1.480115	-0.647234
C	2.526372	0.158324	0.358905
C	-0.450960	0.770891	0.272045
C	3.931167	0.045494	-0.226797
C	0.139761	-1.239535	1.551927
C	-0.956078	1.334587	1.436781
C	-0.459015	1.534194	-0.893782
C	4.047545	0.565267	-1.652905
C	-1.451802	2.630686	1.448304
C	-0.951433	2.827806	-0.899003
C	0.182297	-3.497535	-1.641000
C	-1.444448	3.368478	0.278417
C	-0.468573	-4.875176	-0.247270
H	1.443707	-0.404269	-1.426995
H	1.859335	-1.741888	-0.379547
H	-0.913250	-1.068516	-1.655273
H	-1.915283	-1.388089	-0.247689
H	2.558115	-0.133646	1.412512
H	2.212200	1.205615	0.338660
H	4.259975	-0.996974	-0.186378
H	4.616636	0.604982	0.413878
H	-0.974034	0.777258	2.363976
H	-0.075127	1.133436	-1.823141
H	5.081877	0.535002	-1.997277
H	3.707923	1.600571	-1.724548
H	3.458671	-0.023300	-2.357802
H	-1.836878	3.051411	2.366739
H	-0.945481	3.403864	-1.813778
H	0.630131	-2.987819	-2.479479
H	-0.624886	-5.806626	0.273432

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	1.730370
N2	C8	1.439051
N2	N3	1.336559
N2	C18	1.335652
N3	C20	1.306534
N4	C20	1.347151
N4	C18	1.309034
N5	C12	1.151118
C6	C8	1.550908
C6	C7	1.545553
C6	C10	1.524118
C6	C12	1.463259
C7	C9	1.522842
C7	H22	1.093203
C7	H21	1.092121
C8	H23	1.088847
C8	H24	1.087893
C9	C11	1.526180
C9	H25	1.093774
C9	H26	1.093587
C10	C14	1.393502
C10	C13	1.389067
C11	C15	1.522331
C11	H27	1.093841
C11	H28	1.092410
C13	C16	1.387713
C13	H29	1.081956
C14	C17	1.384173
C14	H30	1.082444
C15	H32	1.091939
C15	H33	1.090900
C15	H31	1.090574
C16	C19	1.383122
C16	H34	1.081118
C17	C19	1.386257
C17	H35	1.081060
C18	H36	1.078616
C20	H37	1.078501

Solvation input


CPCM Dielectric	-0.03664310Eh
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	-1261.10431574	Eh
Nuclear Repulsion	1613.34944332	Eh
Electronic Energy	-2874.45375906	Eh
One Electron Energy	-4923.19317986	Eh
Two Electron Energy	2048.73942080	Eh
Potential Energy	-2518.04135187	Eh
Kinetic Energy	1256.93703612	Eh
Virial Ratio	2.00331542
Dispersion correction	-0.019016723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.98037	-23.64886	0.33151
y	-8.87389	10.56288	1.68899
z	-8.64777	6.39093	-2.25685
μ [Debye]			7.21438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10431574	Eh
Final Single Point Energy	-1261.12333246
CPCM Dielectric	-0.0366431	Eh
Nuclear Repulsion	1613.34944332	Eh
Dispersion correction	-0.019016723	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License