myclobutanil_CONF77_water

Title:	myclobutanil_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207556
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_CONF77_water
Cl	-3.635308	3.211183	0.323936
N	-0.352885	-2.130324	-0.765684
N	-0.438903	-3.214935	0.011769
N	-2.479497	-2.566245	-0.659257
N	1.592154	-1.645797	2.398718
C	1.192163	-0.402626	0.133314
C	2.502234	0.355552	-0.190775
C	0.895905	-1.446276	-0.971897
C	3.755672	-0.510826	-0.269400
C	0.007033	0.548429	0.246257
C	5.033793	0.320989	-0.336130
C	1.394484	-1.107453	1.400438
C	-0.242015	1.447756	-0.788607
C	-0.894156	0.489690	1.302284
C	5.152242	1.179041	-1.587686
C	-1.355774	2.269707	-0.770679
C	-2.013863	1.307907	1.335764
C	-1.576343	-1.751699	-1.143543
C	-2.237279	2.191906	0.296032
C	-1.726594	-3.435849	0.040307
H	2.633105	1.126804	0.572100
H	2.354938	0.874848	-1.138201
H	1.684727	-2.192520	-1.028901
H	0.855978	-0.931584	-1.930891
H	3.711907	-1.164732	-1.144717
H	3.815767	-1.164575	0.604592
H	5.887654	-0.358542	-0.286810
H	5.096764	0.955272	0.552809
H	0.423139	1.515931	-1.639225
H	-0.747534	-0.199995	2.122890
H	5.068928	0.571981	-2.491090
H	6.116727	1.686925	-1.621266
H	4.382006	1.949936	-1.635045
H	-1.530605	2.958675	-1.585153
H	-2.701284	1.245244	2.167694
H	-1.757793	-0.900844	-1.780528
H	-2.142386	-4.268503	0.584931

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	1.730373
N2	C8	1.438722
N2	N3	1.337241
N2	C18	1.335284
N3	C20	1.306815
N4	C20	1.346278
N4	C18	1.309086
N5	C12	1.151282
C6	C8	1.548698
C6	C7	1.547951
C6	C10	1.523744
C6	C12	1.464008
C7	C9	1.525746
C7	H21	1.092673
C7	H22	1.090404
C8	H24	1.089115
C8	H23	1.087368
C9	C11	1.526421
C9	H25	1.093475
C9	H26	1.093097
C10	C13	1.393470
C10	C14	1.389527
C11	C15	1.522063
C11	H28	1.093843
C11	H27	1.092371
C13	C16	1.384335
C13	H29	1.081956
C14	C17	1.387207
C14	H30	1.081923
C15	H31	1.091605
C15	H33	1.090773
C15	H32	1.090553
C16	C19	1.385993
C16	H34	1.081023
C17	C19	1.382900
C17	H35	1.081010
C18	H36	1.078252
C20	H37	1.078337

Solvation input


CPCM Dielectric	-0.03689827Eh
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	-1261.10393084	Eh
Nuclear Repulsion	1641.20045987	Eh
Electronic Energy	-2902.30439071	Eh
One Electron Energy	-4979.12609099	Eh
Two Electron Energy	2076.82170028	Eh
Potential Energy	-2518.05650566	Eh
Kinetic Energy	1256.95257481	Eh
Virial Ratio	2.00330271
Dispersion correction	-0.019811666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.98401	-34.38717	1.59684
y	-2.72251	4.37141	1.64891
z	-9.50127	7.09454	-2.40673
μ [Debye]			8.45358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10393084	Eh
Final Single Point Energy	-1261.12374251
CPCM Dielectric	-0.03689827	Eh
Nuclear Repulsion	1641.20045987	Eh
Dispersion correction	-0.019811666	Eh

Report data

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