myclobutanil_CONF19_gas

Title:	myclobutanil_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207655
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_CONF19_gas
Cl	-3.060320	3.559389	0.254931
N	-0.608815	-2.473706	-0.365830
N	-1.895563	-2.113205	-0.388113
N	-1.302219	-3.007659	-2.356272
N	2.219922	-0.866323	3.074428
C	0.974533	-0.894656	0.774453
C	2.062627	-0.897535	-0.319983
C	0.203592	-2.248830	0.795781
C	2.938616	0.347622	-0.350544
C	-0.001800	0.267004	0.651378
C	4.001073	0.270446	-1.440850
C	1.666442	-0.848897	2.067020
C	-0.508739	0.907706	1.775339
C	-0.463993	0.666244	-0.598472
C	4.895825	1.500333	-1.472188
C	-1.448788	1.919341	1.662467
C	-1.401303	1.675643	-0.727289
C	-0.273106	-3.010126	-1.552151
C	-1.892184	2.298793	0.407926
C	-2.270398	-2.450037	-1.596331
H	1.587194	-1.031814	-1.294286
H	2.691868	-1.780186	-0.167299
H	-0.454189	-2.282663	1.662367
H	0.922061	-3.065616	0.886093
H	3.425703	0.481554	0.619878
H	2.319603	1.235114	-0.506389
H	3.517129	0.144985	-2.414291
H	4.613446	-0.623565	-1.289826
H	-0.170957	0.628855	2.765420
H	-0.102816	0.193403	-1.501978
H	4.316972	2.406709	-1.654737
H	5.647867	1.426090	-2.257382
H	5.420508	1.631662	-0.524898
H	-1.830052	2.408152	2.547884
H	-1.749734	1.971869	-1.706624
H	0.711210	-3.395842	-1.771138
H	-3.279678	-2.293879	-1.942494

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	1.725413
N2	C8	1.435240
N2	C18	1.344546
N2	N3	1.336480
N3	C20	1.309102
N4	C20	1.351230
N4	C18	1.306021
N5	C12	1.149572
C6	C8	1.558394
C6	C7	1.543291
C6	C10	1.522441
C6	C12	1.466820
C7	C9	1.522730
C7	H22	1.094682
C7	H21	1.092398
C8	H24	1.091555
C8	H23	1.088481
C9	C11	1.524316
C9	H25	1.094034
C9	H26	1.093209
C10	C14	1.391093
C10	C13	1.389523
C11	C15	1.521245
C11	H27	1.094317
C11	H28	1.094104
C13	C16	1.385582
C13	H29	1.082643
C14	C17	1.383485
C14	H30	1.081827
C15	H31	1.090831
C15	H33	1.090824
C15	H32	1.089775
C16	C19	1.383639
C16	H34	1.080862
C17	C19	1.384916
C17	H35	1.080857
C18	H36	1.079634
C20	H37	1.078360

Total SCF energy

	Value	Units
Total Energy	-1261.08499175	Eh
Nuclear Repulsion	1639.70841722	Eh
Electronic Energy	-2900.79340897	Eh
One Electron Energy	-4976.35226661	Eh
Two Electron Energy	2075.55885764	Eh
Potential Energy	-2518.01389391	Eh
Kinetic Energy	1256.92890216	Eh
Virial Ratio	2.00330654
Dispersion correction	-0.019671060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.03184	-29.39166	0.64018
y	-6.63627	6.39002	-0.24625
z	-8.40596	7.78858	-0.61738
μ [Debye]			2.34566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08499175	Eh
Final Single Point Energy	-1261.10466281
Nuclear Repulsion	1639.70841722	Eh
Dispersion correction	-0.019671060	Eh

Report data

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