myclobutanil_CONF41_gas

Title:	myclobutanil_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436191
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF41_gas
Cl	-2.313703	4.979027	0.665290
N	-0.157393	-2.835423	-0.657422
N	0.786738	-3.141984	-1.556573
N	0.304101	-4.926410	-0.289867
N	-0.120972	-1.692267	2.738961
C	0.045697	-0.572931	0.378431
C	1.549767	-0.448273	0.024864
C	-0.709991	-1.510701	-0.591992
C	1.829540	0.156732	-1.343411
C	-0.604714	0.806284	0.441249
C	3.322227	0.355417	-1.599478
C	-0.047934	-1.188238	1.707818
C	-0.341871	1.632702	1.531254
C	-1.409348	1.304088	-0.576632
C	4.124883	-0.939321	-1.618626
C	-0.859759	2.912541	1.607425
C	-1.938684	2.584991	-0.513468
C	-0.430044	-3.915851	0.093280
C	-1.659868	3.385790	0.578947
C	1.032726	-4.402021	-1.296758
H	2.004975	-1.436905	0.101065
H	2.020200	0.165779	0.798042
H	-0.680628	-1.109746	-1.602264
H	-1.756135	-1.579492	-0.290497
H	1.323376	1.121387	-1.432459
H	1.428450	-0.490989	-2.127104
H	3.735052	1.037175	-0.849762
H	3.437128	0.862779	-2.560256
H	0.272082	1.274537	2.348527
H	-1.643321	0.710380	-1.449062
H	3.686558	-1.663047	-2.307409
H	4.169977	-1.411023	-0.636670
H	5.152450	-0.757796	-1.933430
H	-0.646293	3.536189	2.464181
H	-2.564163	2.953165	-1.314624
H	-1.155889	-3.914394	0.891896
H	1.759512	-4.966633	-1.859232

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	1.724343
N2	C8	1.436849
N2	C18	1.343584
N2	N3	1.339341
N3	C20	1.309850
N4	C20	1.348965
N4	C18	1.306522
N5	C12	1.150059
C6	C7	1.550089
C6	C10	1.526176
C6	C12	1.467869
C6	C8	1.546673
C7	H22	1.093696
C7	C9	1.521999
C7	H21	1.091061
C8	H24	1.090894
C8	H23	1.087325
C9	H26	1.092973
C9	C11	1.527469
C9	H25	1.093019
C10	C14	1.389722
C10	C13	1.392898
C11	H27	1.094209
C11	H28	1.092572
C11	C15	1.523473
C13	C16	1.382750
C13	H29	1.083123
C14	C17	1.387407
C14	H30	1.080910
C15	H33	1.089930
C15	H31	1.091023
C15	H32	1.090309
C16	H34	1.080988
C16	C19	1.386328
C17	C19	1.382891
C17	H35	1.081031
C18	H36	1.079185
C20	H37	1.078602

Total SCF energy

	Value	Units
Total Energy	-1261.08466853	Eh
Nuclear Repulsion	1620.53426571	Eh
Electronic Energy	-2881.61893424	Eh
One Electron Energy	-4937.95837372	Eh
Two Electron Energy	2056.33943948	Eh
Potential Energy	-2518.00713895	Eh
Kinetic Energy	1256.92247042	Eh
Virial Ratio	2.00331142
Dispersion correction	-0.019605385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53849	-22.67513	-0.13665
y	-11.88353	13.00666	1.12313
z	-11.96873	10.92514	-1.04359
μ [Debye]			3.91237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08466853	Eh
Final Single Point Energy	-1261.10427391
Nuclear Repulsion	1620.53426571	Eh
Dispersion correction	-0.019605385	Eh

Report data

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