myclobutanil_CONF2_water

Title:	myclobutanil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207574
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_CONF2_water
Cl	-3.155895	3.355132	0.632050
N	-0.629678	-2.418375	-0.461112
N	-0.256828	-2.734560	-1.706368
N	-2.442177	-2.225765	-1.645864
N	2.434190	-1.014026	2.877524
C	1.062958	-0.955899	0.650634
C	2.099108	-0.859889	-0.489561
C	0.307333	-2.318406	0.623441
C	2.925972	0.418113	-0.485710
C	0.050278	0.180405	0.660599
C	3.936849	0.442805	-1.625424
C	1.816330	-0.969420	1.906926
C	-0.437950	0.689599	-0.539617
C	-0.482460	0.664473	1.850408
C	4.731927	1.737830	-1.668451
C	-1.424375	1.661897	-0.556388
C	-1.466374	1.641535	1.851379
C	-1.927476	-2.106342	-0.447998
C	-1.930169	2.133432	0.643501
C	-1.373919	-2.605303	-2.372576
H	1.583567	-0.966422	-1.444772
H	2.758862	-1.728067	-0.410926
H	-0.250230	-2.444311	1.550289
H	1.022452	-3.136261	0.550429
H	3.457060	0.521558	0.465959
H	2.272401	1.291037	-0.567629
H	3.414846	0.303106	-2.576654
H	4.619879	-0.405540	-1.525103
H	-0.057144	0.340863	-1.490301
H	-0.139648	0.288699	2.806272
H	5.281782	1.898555	-0.739237
H	4.077219	2.598720	-1.815457
H	5.457332	1.733985	-2.482735
H	-1.788159	2.043553	-1.500039
H	-1.860951	2.008518	2.788435
H	-2.453088	-1.820537	0.449439
H	-1.422787	-2.803683	-3.431463

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	1.730632
N2	C8	1.436746
N2	N3	1.337779
N2	C18	1.334847
N3	C20	1.307070
N4	C20	1.346601
N4	C18	1.309222
N5	C12	1.151434
C6	C8	1.558247
C6	C7	1.543655
C6	C10	1.522106
C6	C12	1.464931
C7	C9	1.522172
C7	H22	1.093248
C7	H21	1.090669
C8	H23	1.088933
C8	H24	1.088858
C9	C11	1.523624
C9	H25	1.094728
C9	H26	1.093555
C10	C13	1.392179
C10	C14	1.390603
C11	C15	1.520227
C11	H27	1.094002
C11	H28	1.093747
C13	C16	1.385164
C13	H29	1.081864
C14	C17	1.386628
C14	H30	1.082775
C15	H31	1.091610
C15	H32	1.091506
C15	H33	1.090544
C16	C19	1.384885
C16	H34	1.080961
C17	C19	1.384210
C17	H35	1.080945
C18	H36	1.078585
C20	H37	1.078418

Solvation input


CPCM Dielectric	-0.03014435Eh
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	-1261.10509672	Eh
Nuclear Repulsion	1648.55110117	Eh
Electronic Energy	-2909.65619789	Eh
One Electron Energy	-4993.66065478	Eh
Two Electron Energy	2084.00445689	Eh
Potential Energy	-2518.04828886	Eh
Kinetic Energy	1256.94319214	Eh
Virial Ratio	2.00331113
Dispersion correction	-0.020060978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77539	-28.62519	0.15021
y	-4.71591	4.43224	-0.28367
z	-9.64067	9.34006	-0.30061
μ [Debye]			1.11781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10509672	Eh
Final Single Point Energy	-1261.1251577
CPCM Dielectric	-0.03014435	Eh
Nuclear Repulsion	1648.55110117	Eh
Dispersion correction	-0.020060978	Eh

Report data

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