myclobutanil_CONF26_gas

Title:	myclobutanil_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207647
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_CONF26_gas
Cl	-2.669757	3.630919	0.485458
N	-0.794754	-2.505788	-0.285107
N	-0.510900	-2.973646	-1.505728
N	-2.679284	-2.420183	-1.364251
N	2.636494	-1.114608	2.653811
C	1.102025	-1.080154	0.536186
C	2.021236	-1.217038	-0.701322
C	0.217944	-2.354689	0.717735
C	3.171703	-0.219757	-0.810291
C	0.198076	0.145414	0.524216
C	2.799892	1.242700	-1.029506
C	1.964894	-1.070975	1.721562
C	-0.037205	0.890097	1.675117
C	-0.485528	0.497309	-0.636925
C	4.026801	2.096207	-1.317730
C	-0.914711	1.963049	1.670489
C	-1.367281	1.564005	-0.655246
C	-2.094680	-2.174925	-0.221907
C	-1.577256	2.296385	0.501795
C	-1.669183	-2.906130	-2.115907
H	1.409724	-1.187702	-1.602965
H	2.443992	-2.224290	-0.676430
H	-0.279352	-2.306583	1.686727
H	0.849931	-3.242772	0.709078
H	3.785057	-0.550081	-1.654305
H	3.819746	-0.302340	0.067609
H	2.282232	1.642637	-0.155804
H	2.092904	1.323926	-1.860526
H	0.475913	0.651456	2.598143
H	-0.337516	-0.054379	-1.555680
H	4.736165	2.060912	-0.489455
H	3.757066	3.140398	-1.474478
H	4.549498	1.752265	-2.211926
H	-1.077054	2.535678	2.572954
H	-1.889137	1.820063	-1.566529
H	-2.556498	-1.764087	0.662872
H	-1.792200	-3.225779	-3.138766

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	1.724763
N2	C8	1.433206
N2	C18	1.342860
N2	N3	1.337677
N3	C20	1.310914
N4	C20	1.349606
N4	C18	1.306470
N5	C12	1.149799
C6	C8	1.561729
C6	C7	1.547615
C6	C10	1.522920
C6	C12	1.466200
C7	C9	1.526440
C7	H22	1.092657
C7	H21	1.089848
C8	H23	1.090212
C8	H24	1.090034
C9	C11	1.524821
C9	H25	1.094384
C9	H26	1.094298
C10	C14	1.392621
C10	C13	1.390857
C11	C15	1.522121
C11	H28	1.094086
C11	H27	1.091456
C13	C16	1.386097
C13	H29	1.082690
C14	C17	1.384075
C14	H30	1.081840
C15	H33	1.091373
C15	H31	1.091092
C15	H32	1.089799
C16	C19	1.384169
C16	H34	1.081065
C17	C19	1.385357
C17	H35	1.080896
C18	H36	1.079304
C20	H37	1.078679

Total SCF energy

	Value	Units
Total Energy	-1261.08448613	Eh
Nuclear Repulsion	1666.59177389	Eh
Electronic Energy	-2927.67626002	Eh
One Electron Energy	-5030.08611021	Eh
Two Electron Energy	2102.40985019	Eh
Potential Energy	-2518.01381426	Eh
Kinetic Energy	1256.92932813	Eh
Virial Ratio	2.00330580
Dispersion correction	-0.021103233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.60778	-24.57118	0.03659
y	-4.78657	4.77044	-0.01613
z	-8.26058	7.94052	-0.32005
μ [Debye]			0.81984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08448613	Eh
Final Single Point Energy	-1261.10558937
Nuclear Repulsion	1666.59177389	Eh
Dispersion correction	-0.021103233	Eh

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