myclobutanil_CONF8_gas

Title:	myclobutanil_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207624
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_CONF8_gas
Cl	-2.786648	3.588927	0.105693
N	-0.725404	-2.501422	-0.500041
N	-1.890432	-2.013176	-0.941558
N	-2.220566	-3.347188	0.829588
N	1.964757	-1.910169	1.905471
C	1.196717	-0.907404	-0.382870
C	2.450919	-0.515149	-1.203909
C	0.508567	-2.096851	-1.108187
C	3.123197	0.804098	-0.838230
C	0.214477	0.240062	-0.222083
C	3.654599	0.915426	0.585320
C	1.625963	-1.426686	0.918451
C	-0.235283	0.910293	-1.356118
C	-0.287701	0.622693	1.013186
C	4.462568	2.189139	0.788635
C	-1.153084	1.938979	-1.264116
C	-1.211837	1.651749	1.121864
C	-0.942531	-3.294910	0.563901
C	-1.639119	2.306380	-0.018317
C	-2.755806	-2.546324	-0.116919
H	2.153849	-0.470380	-2.255602
H	3.173611	-1.333169	-1.134345
H	1.192906	-2.946230	-1.147501
H	0.279921	-1.805977	-2.132034
H	2.435878	1.632011	-1.031909
H	3.954176	0.938570	-1.537568
H	4.271260	0.044305	0.823700
H	2.828009	0.904371	1.299245
H	0.123535	0.631581	-2.339124
H	0.029056	0.117941	1.916700
H	4.826470	2.267504	1.812685
H	3.860377	3.075981	0.585361
H	5.329894	2.221855	0.127129
H	-1.493996	2.447888	-2.154678
H	-1.595876	1.935573	2.091635
H	-0.153089	-3.800322	1.098991
H	-3.813940	-2.356201	-0.203242

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	1.725436
N2	C8	1.433947
N2	C18	1.344894
N2	N3	1.338137
N3	C20	1.308873
N4	C20	1.350459
N4	C18	1.306406
N5	C12	1.150107
C6	C8	1.553840
C6	C7	1.549513
C6	C10	1.518989
C6	C12	1.465381
C7	C9	1.525153
C7	H21	1.093761
C7	H22	1.093746
C8	H23	1.091472
C8	H24	1.088646
C9	C11	1.523574
C9	H26	1.094387
C9	H25	1.093325
C10	C13	1.391952
C10	C14	1.387256
C11	C15	1.522004
C11	H27	1.093594
C11	H28	1.092274
C13	C16	1.381672
C13	H29	1.082927
C14	C17	1.387370
C14	H30	1.082334
C15	H33	1.091290
C15	H32	1.091074
C15	H31	1.089607
C16	C19	1.386805
C16	H34	1.080884
C17	C19	1.382434
C17	H35	1.080971
C18	H36	1.079343
C20	H37	1.078539

Total SCF energy

	Value	Units
Total Energy	-1261.08417170	Eh
Nuclear Repulsion	1664.07362230	Eh
Electronic Energy	-2925.15779400	Eh
One Electron Energy	-5025.43053147	Eh
Two Electron Energy	2100.27273747	Eh
Potential Energy	-2518.01803309	Eh
Kinetic Energy	1256.93386139	Eh
Virial Ratio	2.00330193
Dispersion correction	-0.020587369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59237	-28.44011	1.15226
y	-1.75466	2.17058	0.41592
z	-4.02650	2.57605	-1.45045
μ [Debye]			4.82573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.0841717	Eh
Final Single Point Energy	-1261.10475907
Nuclear Repulsion	1664.0736223	Eh
Dispersion correction	-0.020587369	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License