myclobutanil_CONF56_gas

Title:	myclobutanil_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207631
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_CONF56_gas
Cl	-1.857650	5.043748	0.695129
N	-0.458775	-2.936513	-0.650811
N	0.399947	-3.331650	-1.599003
N	-0.181375	-5.062490	-0.300061
N	-0.083983	-1.782006	2.711621
C	0.006885	-0.689423	0.335041
C	1.489072	-0.680130	-0.119498
C	-0.886872	-1.567508	-0.571025
C	1.720100	-0.122930	-1.517314
C	-0.523934	0.738631	0.424565
C	3.204157	0.001410	-1.858820
C	-0.043088	-1.288867	1.673658
C	-0.134338	1.545576	1.490813
C	-1.336591	1.298136	-0.554281
C	3.945360	1.053588	-1.044569
C	-0.537356	2.865402	1.581323
C	-1.751362	2.619540	-0.476403
C	-0.794025	-3.986700	0.117308
C	-1.347862	3.399687	0.591786
C	0.537363	-4.609842	-1.348216
H	1.885376	-1.696601	-0.063289
H	2.042517	-0.094199	0.617568
H	-0.887803	-1.181828	-1.587685
H	-1.913237	-1.540716	-0.202561
H	1.248183	0.859040	-1.618466
H	1.253044	-0.783107	-2.251125
H	3.290977	0.247734	-2.919577
H	3.687775	-0.972293	-1.738589
H	0.490294	1.141714	2.278238
H	-1.665831	0.722532	-1.407880
H	3.477404	2.033995	-1.148637
H	4.979833	1.146867	-1.374818
H	3.971662	0.814093	0.019007
H	-0.226271	3.473367	2.419252
H	-2.384621	3.035161	-1.247691
H	-1.470292	-3.916056	0.955342
H	1.174220	-5.241388	-1.947319

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	1.724384
N2	C8	1.436596
N2	C18	1.343612
N2	N3	1.338882
N3	C20	1.309791
N4	C20	1.349112
N4	C18	1.306469
N5	C12	1.149881
C6	C7	1.550345
C6	C8	1.546218
C6	C10	1.526146
C6	C12	1.467558
C7	C9	1.522411
C7	H21	1.092442
C7	H22	1.092192
C8	H24	1.090829
C8	H23	1.087358
C9	C11	1.527911
C9	H25	1.094167
C9	H26	1.091995
C10	C13	1.392778
C10	C14	1.389819
C11	C15	1.522979
C11	H28	1.093819
C11	H27	1.092437
C13	C16	1.382952
C13	H29	1.083193
C14	C17	1.387158
C14	H30	1.080902
C15	H31	1.091334
C15	H33	1.090524
C15	H32	1.089908
C16	C19	1.386205
C16	H34	1.080981
C17	C19	1.382921
C17	H35	1.081038
C18	H36	1.079180
C20	H37	1.078592

Total SCF energy

	Value	Units
Total Energy	-1261.08464912	Eh
Nuclear Repulsion	1619.12472193	Eh
Electronic Energy	-2880.20937104	Eh
One Electron Energy	-4935.11236429	Eh
Two Electron Energy	2054.90299324	Eh
Potential Energy	-2518.00856648	Eh
Kinetic Energy	1256.92391736	Eh
Virial Ratio	2.00331025
Dispersion correction	-0.019337357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71305	-20.80530	-0.09225
y	-8.67830	9.81929	1.14098
z	-11.47100	10.41731	-1.05369
μ [Debye]			3.95461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08464912	Eh
Final Single Point Energy	-1261.10398648
Nuclear Repulsion	1619.12472193	Eh
Dispersion correction	-0.019337357	Eh

Report data

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