myclobutanil_CONF17_gas

Title:	myclobutanil_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207657
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_CONF17_gas
Cl	-3.906193	2.992288	0.698421
N	0.009587	-2.102808	-0.481278
N	0.675479	-2.431165	-1.595100
N	-1.531796	-2.400226	-1.984279
N	2.373679	-0.086610	3.109120
C	1.158136	-0.295073	0.801976
C	2.169298	0.065675	-0.307693
C	0.700499	-1.782484	0.734387
C	3.461017	-0.741767	-0.303163
C	-0.080173	0.596238	0.780033
C	4.440690	-0.278507	-1.379566
C	1.836593	-0.158806	2.095054
C	-0.756152	0.908461	1.956623
C	-0.620398	1.041130	-0.422830
C	3.926898	-0.460894	-2.802554
C	-1.929268	1.644242	1.940216
C	-1.794211	1.777056	-0.454621
C	-1.308789	-2.084839	-0.735971
C	-2.445724	2.076020	0.729574
C	-0.287563	-2.599049	-2.467651
H	2.397643	1.130893	-0.211360
H	1.679504	-0.064038	-1.271485
H	0.031231	-1.985152	1.570764
H	1.554943	-2.450314	0.828306
H	3.238284	-1.798406	-0.473188
H	3.947770	-0.669586	0.673226
H	5.368878	-0.842216	-1.259783
H	4.703418	0.770341	-1.210359
H	-0.365037	0.588533	2.914430
H	-0.138783	0.819589	-1.364877
H	3.588574	-1.485108	-2.969469
H	4.707176	-0.243024	-3.531729
H	3.087926	0.199225	-3.026979
H	-2.434125	1.882949	2.865888
H	-2.198547	2.110850	-1.399895
H	-2.050666	-1.841314	0.009270
H	-0.085895	-2.885555	-3.487799

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	1.724380
N2	C8	1.434506
N2	C18	1.342873
N2	N3	1.338593
N3	C20	1.310336
N4	C20	1.349554
N4	C18	1.306703
N5	C12	1.149784
C6	C8	1.557688
C6	C7	1.544006
C6	C10	1.525885
C6	C12	1.466603
C7	C9	1.523326
C7	H21	1.093669
C7	H22	1.088861
C8	H23	1.090193
C8	H24	1.088528
C9	C11	1.527420
C9	H26	1.093377
C9	H25	1.093163
C10	C13	1.392406
C10	C14	1.391636
C11	C15	1.523858
C11	H28	1.094413
C11	H27	1.092542
C13	C16	1.384862
C13	H29	1.082922
C14	C17	1.385797
C14	H30	1.080965
C15	H31	1.091484
C15	H33	1.090870
C15	H32	1.089953
C16	C19	1.385212
C16	H34	1.081078
C17	C19	1.384257
C17	H35	1.080948
C18	H36	1.079384
C20	H37	1.078637

Total SCF energy

	Value	Units
Total Energy	-1261.08628213	Eh
Nuclear Repulsion	1649.09251420	Eh
Electronic Energy	-2910.17879633	Eh
One Electron Energy	-4995.04512755	Eh
Two Electron Energy	2084.86633123	Eh
Potential Energy	-2518.00909179	Eh
Kinetic Energy	1256.92280966	Eh
Virial Ratio	2.00331243
Dispersion correction	-0.020546971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00989	-29.96084	0.04906
y	-10.26821	10.18323	-0.08498
z	-11.68584	11.33022	-0.35562
μ [Debye]			0.93770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08628213	Eh
Final Single Point Energy	-1261.1068291
Nuclear Repulsion	1649.0925142	Eh
Dispersion correction	-0.020546971	Eh

Report data

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