myclobutanil_CONF20_octanol

Title:	myclobutanil_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207609
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_CONF20_octanol
Cl	-3.537917	3.307312	0.281313
N	-0.312850	-2.182085	-0.680026
N	-1.324393	-1.832884	-1.478101
N	-1.998876	-3.354695	0.016862
N	1.607515	-1.586081	2.539071
C	1.204477	-0.425836	0.230626
C	2.489334	0.365476	-0.117963
C	0.978772	-1.556951	-0.804111
C	3.770785	-0.456716	-0.199327
C	0.002825	0.509383	0.281359
C	5.011298	0.415512	-0.378877
C	1.410684	-1.061935	1.534503
C	-0.757307	0.692228	1.428746
C	-0.358131	1.204757	-0.870554
C	5.022621	1.223445	-1.668778
C	-1.847509	1.551637	1.437703
C	-1.440311	2.065960	-0.878427
C	-0.729899	-3.090916	0.208011
C	-2.180466	2.233253	0.282092
C	-2.311770	-2.559781	-1.025488
H	2.604431	1.156523	0.627541
H	2.306309	0.865097	-1.070924
H	1.750376	-2.319048	-0.710224
H	1.046089	-1.146808	-1.809992
H	3.717446	-1.167137	-1.029571
H	3.893444	-1.051493	0.710441
H	5.890993	-0.232357	-0.354477
H	5.107278	1.088962	0.478202
H	-0.519614	0.170474	2.346643
H	0.199447	1.083870	-1.790389
H	4.238730	1.982147	-1.690187
H	4.884592	0.581261	-2.541599
H	5.972796	1.744538	-1.794669
H	-2.424236	1.678994	2.343569
H	-1.703044	2.595120	-1.784114
H	-0.086107	-3.532671	0.952805
H	-3.295281	-2.521128	-1.467323

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	1.730976
N2	C8	1.440304
N2	C18	1.337353
N2	N3	1.334947
N3	C20	1.306963
N4	C20	1.347696
N4	C18	1.310122
N5	C12	1.150056
C6	C8	1.549530
C6	C7	1.548724
C6	C10	1.523541
C6	C12	1.465346
C7	C9	1.524709
C7	H21	1.093059
C7	H22	1.091446
C8	H23	1.088568
C8	H24	1.088368
C9	C11	1.527053
C9	H25	1.094006
C9	H26	1.093839
C10	C14	1.393104
C10	C13	1.388427
C11	C15	1.522080
C11	H28	1.094226
C11	H27	1.092791
C13	C16	1.388238
C13	H29	1.082248
C14	C17	1.383057
C14	H30	1.082406
C15	H32	1.092368
C15	H31	1.091133
C15	H33	1.090972
C16	C19	1.382352
C16	H34	1.081401
C17	C19	1.386586
C17	H35	1.081345
C18	H36	1.079043
C20	H37	1.078891

Solvation input


CPCM Dielectric	-0.02743766Eh
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	-1261.11136216	Eh
Nuclear Repulsion	1636.50856229	Eh
Electronic Energy	-2897.61992445	Eh
One Electron Energy	-4970.00029026	Eh
Two Electron Energy	2072.38036581	Eh
Potential Energy	-2518.03848751	Eh
Kinetic Energy	1256.92712535	Eh
Virial Ratio	2.00332894
Dispersion correction	-0.019431794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.07738	-34.00144	2.07594
y	-3.88253	4.62535	0.74282
z	-8.44925	6.96191	-1.48734
μ [Debye]			6.76017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11136216	Eh
Final Single Point Energy	-1261.13079396
CPCM Dielectric	-0.02743766	Eh
Nuclear Repulsion	1636.50856229	Eh
Dispersion correction	-0.019431794	Eh

Report data

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