myclobutanil_CONF20_gas

Title:	myclobutanil_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207653
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_gas
Cl	-3.511670	3.336414	0.316130
N	-0.309089	-2.192552	-0.697265
N	-1.314954	-1.844516	-1.507147
N	-2.001926	-3.371030	-0.017128
N	1.594324	-1.622427	2.520583
C	1.198591	-0.431992	0.225941
C	2.480335	0.364461	-0.119391
C	0.974266	-1.560134	-0.813594
C	3.769409	-0.447574	-0.189682
C	-0.000818	0.505229	0.280103
C	5.007178	0.430258	-0.362225
C	1.402964	-1.080624	1.524399
C	-0.720051	0.729151	1.445871
C	-0.395939	1.170096	-0.877556
C	5.032842	1.221219	-1.663351
C	-1.800180	1.599554	1.464979
C	-1.469315	2.040508	-0.874089
C	-0.739568	-3.104529	0.191225
C	-2.168973	2.252968	0.303790
C	-2.307410	-2.573783	-1.062553
H	2.586440	1.157231	0.625776
H	2.299954	0.867700	-1.071745
H	1.756446	-2.313642	-0.720093
H	1.036545	-1.146768	-1.818991
H	3.728160	-1.161107	-1.018821
H	3.883894	-1.038853	0.722884
H	5.891446	-0.209248	-0.313846
H	5.084833	1.114492	0.487694
H	-0.452653	0.224178	2.364756
H	0.122899	1.006891	-1.813220
H	4.233816	1.961759	-1.712848
H	4.929003	0.563499	-2.528534
H	5.973445	1.760032	-1.774988
H	-2.349930	1.760908	2.381575
H	-1.766583	2.542478	-1.784003
H	-0.108567	-3.536877	0.953197
H	-3.286666	-2.535941	-1.513061

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	1.725353
N2	C8	1.435439
N2	C18	1.344034
N2	N3	1.337461
N3	C20	1.309375
N4	C20	1.349754
N4	C18	1.306898
N5	C12	1.150022
C6	C8	1.550374
C6	C7	1.548050
C6	C10	1.523121
C6	C12	1.465771
C7	C9	1.525140
C7	H21	1.093168
C7	H22	1.092138
C8	H23	1.090102
C8	H24	1.088840
C9	C11	1.527230
C9	H25	1.094670
C9	H26	1.093387
C10	C14	1.392244
C10	C13	1.387967
C11	C15	1.522894
C11	H28	1.093878
C11	H27	1.092354
C13	C16	1.387316
C13	H29	1.082058
C14	C17	1.381943
C14	H30	1.082264
C15	H32	1.091751
C15	H31	1.090547
C15	H33	1.089732
C16	C19	1.382504
C16	H34	1.080929
C17	C19	1.386384
C17	H35	1.080873
C18	H36	1.079670
C20	H37	1.078579

Total SCF energy

	Value	Units
Total Energy	-1261.08481065	Eh
Nuclear Repulsion	1635.26558130	Eh
Electronic Energy	-2896.35039195	Eh
One Electron Energy	-4967.63678805	Eh
Two Electron Energy	2071.28639610	Eh
Potential Energy	-2518.01572729	Eh
Kinetic Energy	1256.93091664	Eh
Virial Ratio	2.00330479
Dispersion correction	-0.019365252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.97964	-34.46525	1.51439
y	-3.88860	4.58283	0.69423
z	-8.45335	7.38565	-1.06771
μ [Debye]			5.02951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08481065	Eh
Final Single Point Energy	-1261.1041759
Nuclear Repulsion	1635.2655813	Eh
Dispersion correction	-0.019365252	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License