myclobutanil_CONF13_gas

Title:	myclobutanil_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207659
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_CONF13_gas
Cl	-3.129112	3.397596	0.614979
N	-0.623395	-2.439993	-0.345266
N	-0.453657	-2.846422	-1.609090
N	-2.631493	-2.542931	-1.171351
N	2.806708	-0.749385	2.370789
C	1.180418	-0.811427	0.323550
C	2.000761	-0.806336	-0.990128
C	0.486379	-2.198278	0.529610
C	2.563709	0.538238	-1.444684
C	0.139370	0.293323	0.401225
C	3.582214	1.216457	-0.532890
C	2.101725	-0.731896	1.462198
C	-0.667133	0.561150	-0.703326
C	-0.089429	1.008994	1.570763
C	4.863502	0.421332	-0.327434
C	-1.671396	1.511226	-0.644522
C	-1.090926	1.965288	1.643242
C	-1.931899	-2.257662	-0.105515
C	-1.879856	2.211310	0.533339
C	-1.682319	-2.893983	-2.063742
H	1.366825	-1.205409	-1.782725
H	2.805762	-1.537818	-0.879155
H	0.116073	-2.259537	1.553105
H	1.217845	-2.994516	0.390728
H	1.741629	1.232068	-1.633775
H	3.031159	0.365625	-2.419127
H	3.133046	1.457997	0.433688
H	3.831902	2.181246	-0.982046
H	-0.521480	0.028451	-1.634534
H	0.519323	0.835615	2.449101
H	4.690893	-0.519354	0.194588
H	5.579259	0.985245	0.270026
H	5.340878	0.191139	-1.281921
H	-2.289586	1.701443	-1.510476
H	-1.250796	2.515326	2.560072
H	-2.315616	-1.921387	0.845626
H	-1.902497	-3.203516	-3.073323

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	1.724697
N2	C8	1.433678
N2	C18	1.342724
N2	N3	1.338375
N3	C20	1.310947
N4	C20	1.349270
N4	C18	1.306452
N5	C12	1.150150
C6	C8	1.564451
C6	C7	1.548786
C6	C10	1.519963
C6	C12	1.466851
C7	C9	1.526896
C7	H22	1.093347
C7	H21	1.090571
C8	H23	1.090147
C8	H24	1.090104
C9	C11	1.526008
C9	H26	1.094461
C9	H25	1.092232
C10	C13	1.393632
C10	C14	1.390091
C11	C15	1.521885
C11	H28	1.093116
C11	H27	1.092871
C13	C16	1.383708
C13	H29	1.082650
C14	C17	1.386632
C14	H30	1.082643
C15	H33	1.091752
C15	H32	1.089617
C15	H31	1.089583
C16	C19	1.385976
C16	H34	1.080841
C17	C19	1.383771
C17	H35	1.081054
C18	H36	1.079346
C20	H37	1.078676

Total SCF energy

	Value	Units
Total Energy	-1261.08399443	Eh
Nuclear Repulsion	1668.14464074	Eh
Electronic Energy	-2929.22863517	Eh
One Electron Energy	-5033.24205090	Eh
Two Electron Energy	2104.01341573	Eh
Potential Energy	-2518.00595473	Eh
Kinetic Energy	1256.92196031	Eh
Virial Ratio	2.00331129
Dispersion correction	-0.021305292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90655	-27.80647	0.10008
y	-6.54419	6.55637	0.01217
z	-6.95284	6.60094	-0.35191
μ [Debye]			0.93046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08399443	Eh
Final Single Point Energy	-1261.10529972
Nuclear Repulsion	1668.14464074	Eh
Dispersion correction	-0.021305292	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License