myclobutanil_CONF6_gas

Title:	myclobutanil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207629
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_CONF6_gas
Cl	-3.403963	3.251303	0.650709
N	-0.467411	-2.335949	-0.476078
N	-0.043533	-2.598224	-1.717488
N	-2.275026	-2.383671	-1.681799
N	2.457706	-0.756541	2.893414
C	1.110712	-0.749389	0.651802
C	2.131209	-0.577404	-0.493442
C	0.447927	-2.161231	0.613259
C	2.861720	0.759422	-0.476025
C	0.020185	0.312469	0.664287
C	3.830980	0.921783	-1.644416
C	1.861295	-0.726260	1.910863
C	-0.563739	0.724613	-0.531012
C	-0.480180	0.830615	1.853677
C	4.989014	-0.067753	-1.635407
C	-1.614341	1.625734	-0.542198
C	-1.530699	1.734965	1.857381
C	-1.803762	-2.203943	-0.476792
C	-2.095233	2.128091	0.656203
C	-1.159867	-2.618986	-2.404233
H	1.623901	-0.719856	-1.448536
H	2.846148	-1.400667	-0.420653
H	-0.105254	-2.320652	1.539058
H	1.219302	-2.928527	0.547840
H	3.410522	0.871450	0.464274
H	2.135003	1.575115	-0.502344
H	4.229962	1.938457	-1.619291
H	3.282773	0.838325	-2.587822
H	-0.206944	0.345101	-1.479665
H	-0.046827	0.541413	2.802937
H	5.702025	0.156701	-2.428402
H	4.656232	-1.094978	-1.787043
H	5.529371	-0.032459	-0.687922
H	-2.058158	1.930146	-1.479605
H	-1.902651	2.132031	2.791581
H	-2.374753	-1.979461	0.411282
H	-1.171165	-2.819429	-3.464058

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	1.724648
N2	C8	1.433536
N2	C18	1.342855
N2	N3	1.337744
N3	C20	1.310821
N4	C20	1.349394
N4	C18	1.306305
N5	C12	1.149795
C6	C8	1.560150
C6	C7	1.543560
C6	C10	1.522152
C6	C12	1.465996
C7	C9	1.523500
C7	H22	1.092794
C7	H21	1.090806
C8	H23	1.090196
C8	H24	1.089973
C9	C11	1.526749
C9	H25	1.094484
C9	H26	1.092779
C10	C13	1.392684
C10	C14	1.390500
C11	C15	1.523255
C11	H28	1.094308
C11	H27	1.092449
C13	C16	1.384164
C13	H29	1.082254
C14	C17	1.386165
C14	H30	1.082833
C15	H33	1.091311
C15	H32	1.090380
C15	H31	1.089773
C16	C19	1.385563
C16	H34	1.080913
C17	C19	1.384224
C17	H35	1.081082
C18	H36	1.079397
C20	H37	1.078672

Total SCF energy

	Value	Units
Total Energy	-1261.08675511	Eh
Nuclear Repulsion	1650.54665174	Eh
Electronic Energy	-2911.63340685	Eh
One Electron Energy	-4997.98627614	Eh
Two Electron Energy	2086.35286930	Eh
Potential Energy	-2518.01639662	Eh
Kinetic Energy	1256.92964151	Eh
Virial Ratio	2.00330736
Dispersion correction	-0.020270640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.79014	-29.67413	0.11601
y	-7.10974	7.10916	-0.00058
z	-9.64616	9.28483	-0.36133
μ [Debye]			0.96460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08675511	Eh
Final Single Point Energy	-1261.10702575
Nuclear Repulsion	1650.54665174	Eh
Dispersion correction	-0.020270640	Eh

Report data

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