myclobutanil_CONF36_octanol

Title:	myclobutanil_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436166
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_CONF36_octanol
Cl	-1.996761	5.006249	0.712992
N	-0.281641	-2.889682	-0.752428
N	0.767331	-3.250979	-1.497502
N	-0.103475	-5.030473	-0.455995
N	-0.498390	-1.899835	2.676834
C	-0.022049	-0.692656	0.404735
C	1.519244	-0.655903	0.238481
C	-0.724888	-1.520873	-0.694558
C	2.003524	-0.026076	-1.059045
C	-0.578314	0.727515	0.471646
C	3.524372	0.080484	-1.088532
C	-0.301083	-1.356875	1.682500
C	-0.329142	1.501243	1.603272
C	-1.275380	1.305804	-0.582582
C	4.044611	0.650648	-2.398570
C	-0.761040	2.813258	1.687278
C	-1.714509	2.620938	-0.514279
C	-0.791949	-3.962492	-0.138596
C	-1.453093	3.366079	0.620909
C	0.836021	-4.539830	-1.288514
H	1.911322	-1.672069	0.321044
H	1.929282	-0.104114	1.088380
H	-0.541236	-1.082789	-1.672423
H	-1.801414	-1.518493	-0.528100
H	1.572688	0.971427	-1.185543
H	1.673193	-0.623133	-1.912712
H	3.962387	-0.908198	-0.921265
H	3.860169	0.707447	-0.257079
H	0.210693	1.087709	2.446800
H	-1.495169	0.755739	-1.486449
H	3.769393	0.018155	-3.245009
H	5.132523	0.733381	-2.391998
H	3.641561	1.647679	-2.588568
H	-0.557290	3.393103	2.577043
H	-2.254056	3.050220	-1.347390
H	-1.652155	-3.915981	0.511280
H	1.590221	-5.151855	-1.758692

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	1.730379
N2	C18	1.337208
N2	C8	1.439950
N2	N3	1.336418
N3	C20	1.307490
N4	C20	1.347765
N4	C18	1.309703
N5	C12	1.149972
C6	C7	1.550669
C6	C12	1.466878
C6	C10	1.526694
C6	C8	1.545436
C7	C9	1.521441
C7	H21	1.092307
C7	H22	1.093129
C8	H23	1.087136
C8	H24	1.089322
C9	H25	1.093908
C9	C11	1.524862
C9	H26	1.092860
C10	C14	1.389862
C10	C13	1.393312
C11	H28	1.094146
C11	C15	1.520505
C11	H27	1.094225
C13	C16	1.383827
C13	H29	1.083500
C14	H30	1.080673
C14	C17	1.388192
C15	H32	1.091073
C15	H33	1.092071
C15	H31	1.091903
C16	H34	1.081395
C16	C19	1.386251
C17	C19	1.382832
C17	H35	1.081419
C18	H36	1.079100
C20	H37	1.079101

Solvation input


CPCM Dielectric	-0.02766581Eh
Parameters:
Epsilon	9.8629
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	-1261.11232209	Eh
Nuclear Repulsion	1610.87505969	Eh
Electronic Energy	-2871.98738178	Eh
One Electron Energy	-4918.36690353	Eh
Two Electron Energy	2046.37952175	Eh
Potential Energy	-2518.02977633	Eh
Kinetic Energy	1256.91745424	Eh
Virial Ratio	2.00333743
Dispersion correction	-0.018860710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51548	-22.57538	-0.05990
y	-9.01412	10.48770	1.47357
z	-12.53103	11.16671	-1.36432
μ [Debye]			5.10666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11232209	Eh
Final Single Point Energy	-1261.1311828
CPCM Dielectric	-0.02766581	Eh
Nuclear Repulsion	1610.87505969	Eh
Dispersion correction	-0.018860710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License