myclobutanil_CONF19_octanol

Title:	myclobutanil_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436175
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_CONF19_octanol
Cl	-3.100218	3.498174	0.212555
N	-0.619212	-2.440784	-0.336750
N	-1.892408	-2.036344	-0.331211
N	-1.373030	-2.954424	-2.305591
N	2.222922	-0.810054	3.089443
C	0.997423	-0.894445	0.781086
C	2.093871	-0.908723	-0.305153
C	0.230036	-2.249866	0.807395
C	2.965913	0.339024	-0.350769
C	0.011149	0.258447	0.648533
C	4.022269	0.252624	-1.446079
C	1.682299	-0.823030	2.074939
C	-0.601706	0.811514	1.767216
C	-0.362163	0.723763	-0.608022
C	4.881336	1.504739	-1.525184
C	-1.557440	1.807992	1.643498
C	-1.316297	1.717150	-0.750019
C	-0.324086	-2.988196	-1.521956
C	-1.908853	2.253393	0.380827
C	-2.303515	-2.363204	-1.528013
H	1.624423	-1.063192	-1.279163
H	2.720837	-1.787945	-0.133124
H	-0.397505	-2.307700	1.695005
H	0.946809	-3.069885	0.849770
H	3.460966	0.484694	0.614679
H	2.349201	1.226721	-0.515753
H	3.533345	0.084428	-2.410567
H	4.659208	-0.619411	-1.270208
H	-0.345990	0.475034	2.764425
H	0.082473	0.322111	-1.508425
H	4.276468	2.388077	-1.739235
H	5.632358	1.423430	-2.312267
H	5.408373	1.687385	-0.586659
H	-2.017374	2.227539	2.527610
H	-1.590371	2.063517	-1.737007
H	0.644257	-3.403424	-1.754894
H	-3.314173	-2.172732	-1.854579

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	1.731227
N2	C8	1.437616
N2	N3	1.335901
N2	C18	1.338459
N3	C20	1.306974
N4	C18	1.309774
N4	C20	1.349063
N5	C12	1.149635
C6	C8	1.557800
C6	C12	1.465678
C6	C7	1.543476
C6	C10	1.522980
C7	H22	1.093486
C7	H21	1.092217
C7	C9	1.522961
C8	H24	1.089950
C8	H23	1.088579
C9	H25	1.094709
C9	H26	1.093416
C9	C11	1.524158
C10	C13	1.390297
C10	C14	1.390975
C11	H27	1.094337
C11	C15	1.520541
C11	H28	1.094106
C13	H29	1.083068
C13	C16	1.386255
C14	C17	1.384685
C14	H30	1.081550
C15	H33	1.091768
C15	H32	1.090938
C15	H31	1.091773
C16	C19	1.384273
C16	H34	1.081302
C17	C19	1.384735
C17	H35	1.081310
C18	H36	1.079056
C20	H37	1.079053

Solvation input


CPCM Dielectric	-0.02910684Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.11201876	Eh
Nuclear Repulsion	1642.77555121	Eh
Electronic Energy	-2903.88756997	Eh
One Electron Energy	-4982.37154619	Eh
Two Electron Energy	2078.48397622	Eh
Potential Energy	-2518.02956914	Eh
Kinetic Energy	1256.91755037	Eh
Virial Ratio	2.00333711
Dispersion correction	-0.019758665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.27028	-29.25622	1.01406
y	-6.64623	5.96881	-0.67742
z	-8.46406	7.60179	-0.86227
μ [Debye]			3.79634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11201876	Eh
Final Single Point Energy	-1261.13177743
CPCM Dielectric	-0.02910684	Eh
Nuclear Repulsion	1642.77555121	Eh
Dispersion correction	-0.019758665	Eh

Report data

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