myclobutanil_CONF4_water

Title:	myclobutanil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436142
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_CONF4_water
Cl	-3.017659	3.411012	0.189990
N	-0.614386	-2.393556	-0.666018
N	-1.653575	-1.863760	-1.319234
N	-2.367360	-3.213030	0.324957
N	1.628739	-2.010485	2.343805
C	1.226780	-0.867489	0.026293
C	2.601574	-0.362132	-0.464488
C	0.735855	-1.975355	-0.940907
C	3.214951	0.715039	0.419643
C	0.184760	0.236415	0.118165
C	4.566673	1.208480	-0.088054
C	1.434597	-1.487173	1.336550
C	-0.636814	0.388923	1.226960
C	-0.004563	1.080927	-0.972598
C	4.493236	1.954247	-1.413267
C	-1.623689	1.364085	1.258363
C	-0.982074	2.059665	-0.956956
C	-1.057633	-3.185563	0.314295
C	-1.788487	2.192144	0.163421
C	-2.674001	-2.385563	-0.692739
H	2.473398	-0.000374	-1.486296
H	3.278273	-1.218535	-0.529829
H	1.399002	-2.838135	-0.892556
H	0.763075	-1.593291	-1.958964
H	3.341197	0.325391	1.433724
H	2.532093	1.565612	0.499748
H	5.255754	0.363596	-0.176598
H	4.994238	1.869762	0.669126
H	-0.527004	-0.248111	2.095206
H	0.606475	0.984711	-1.860790
H	5.465722	2.366955	-1.684097
H	3.788129	2.786189	-1.357977
H	4.178300	1.309931	-2.235279
H	-2.250867	1.467650	2.132975
H	-1.112526	2.708030	-1.812434
H	-0.403752	-3.735458	0.972594
H	-3.687965	-2.168002	-0.989410

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	1.731245
N2	C8	1.440002
N2	N3	1.336895
N2	C18	1.335948
N3	C20	1.306156
N4	C18	1.310058
N4	C20	1.347010
N5	C12	1.151568
C6	C8	1.550436
C6	C7	1.544769
C6	C12	1.464230
C6	C10	1.520806
C7	H21	1.091508
C7	H22	1.093443
C7	C9	1.522569
C8	H24	1.087729
C8	H23	1.089262
C9	C11	1.525907
C9	H26	1.093703
C9	H25	1.093674
C10	C13	1.388405
C10	C14	1.392411
C11	H27	1.093847
C11	H28	1.092441
C11	C15	1.522416
C13	C16	1.387750
C13	H29	1.082461
C14	H30	1.082363
C14	C17	1.383366
C15	H31	1.090599
C15	H32	1.091953
C15	H33	1.090886
C16	C19	1.382656
C16	H34	1.081214
C17	C19	1.386758
C17	H35	1.081313
C18	H36	1.078565
C20	H37	1.078642

Solvation input


CPCM Dielectric	-0.03204360Eh
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	-1261.10421165	Eh
Nuclear Repulsion	1656.17608855	Eh
Electronic Energy	-2917.28030020	Eh
One Electron Energy	-5009.42189722	Eh
Two Electron Energy	2092.14159702	Eh
Potential Energy	-2518.04806992	Eh
Kinetic Energy	1256.94385827	Eh
Virial Ratio	2.00330990
Dispersion correction	-0.020321141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.38654	-30.28985	2.09669
y	-1.09874	1.53162	0.43288
z	-7.04287	5.27887	-1.76401
μ [Debye]			7.05100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10421165	Eh
Final Single Point Energy	-1261.12453279
CPCM Dielectric	-0.0320436	Eh
Nuclear Repulsion	1656.17608855	Eh
Dispersion correction	-0.020321141	Eh

Report data

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