myclobutanil_CONF21_gas

Title:	myclobutanil_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207652
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_CONF21_gas
Cl	-3.007565	3.518753	0.341709
N	-0.748400	-2.418799	-0.755228
N	-0.806074	-3.500035	0.029212
N	-2.861865	-2.678727	-0.326020
N	1.678852	-2.013134	2.056155
C	1.116453	-0.846767	-0.214637
C	2.465410	-0.369475	-0.796752
C	0.511622	-1.890588	-1.188281
C	3.178306	0.684814	0.037095
C	0.118976	0.286169	-0.022335
C	4.501828	1.111575	-0.586578
C	1.404033	-1.506466	1.061876
C	-0.653084	0.402562	1.126158
C	-0.099891	1.191353	-1.058305
C	5.208215	2.186100	0.226391
C	-1.615160	1.394119	1.245331
C	-1.055612	2.186622	-0.953549
C	-1.988026	-1.936882	-0.951342
C	-1.813254	2.282910	0.203873
C	-2.089150	-3.619919	0.259294
H	2.292606	0.013062	-1.806937
H	3.111232	-1.244483	-0.915707
H	1.199198	-2.725459	-1.318664
H	0.375730	-1.411274	-2.158752
H	3.360368	0.297454	1.043639
H	2.534286	1.560211	0.157996
H	4.326099	1.478964	-1.602465
H	5.154832	0.239864	-0.689020
H	-0.517802	-0.287359	1.948805
H	0.479447	1.135214	-1.971754
H	6.153185	2.476458	-0.232149
H	5.425419	1.838778	1.237325
H	4.594155	3.083658	0.313084
H	-2.209407	1.466736	2.145322
H	-1.209198	2.883672	-1.765560
H	-2.195444	-1.059830	-1.545653
H	-2.484785	-4.416852	0.868630

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	1.724148
N2	C8	1.433247
N2	C18	1.344387
N2	N3	1.337065
N3	C20	1.309043
N4	C20	1.351119
N4	C18	1.305740
N5	C12	1.149273
C6	C8	1.550279
C6	C7	1.544782
C6	C10	1.521672
C6	C12	1.465398
C7	C9	1.521528
C7	H22	1.094018
C7	H21	1.093924
C8	H24	1.090882
C8	H23	1.089390
C9	C11	1.524075
C9	H25	1.093767
C9	H26	1.093480
C10	C14	1.393016
C10	C13	1.388762
C11	C15	1.521350
C11	H27	1.094478
C11	H28	1.093978
C13	C16	1.386715
C13	H29	1.082146
C14	C17	1.383812
C14	H30	1.083131
C15	H33	1.090961
C15	H32	1.090778
C15	H31	1.089741
C16	C19	1.383411
C16	H34	1.080919
C17	C19	1.386693
C17	H35	1.081124
C18	H36	1.079559
C20	H37	1.078388

Total SCF energy

	Value	Units
Total Energy	-1261.08567813	Eh
Nuclear Repulsion	1638.43228876	Eh
Electronic Energy	-2899.51796689	Eh
One Electron Energy	-4973.85446120	Eh
Two Electron Energy	2074.33649431	Eh
Potential Energy	-2518.02094839	Eh
Kinetic Energy	1256.93527026	Eh
Virial Ratio	2.00330201
Dispersion correction	-0.019616252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73286	-31.77199	0.96087
y	0.20850	0.90448	1.11298
z	-6.38022	4.75076	-1.62945
μ [Debye]			5.57872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08567813	Eh
Final Single Point Energy	-1261.10529439
Nuclear Repulsion	1638.43228876	Eh
Dispersion correction	-0.019616252	Eh

Report data

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