myclobutanil_CONF4_octanol

Title:	myclobutanil_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207598
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_CONF4_octanol
Cl	-2.988922	3.468608	0.221759
N	-0.610818	-2.396952	-0.666825
N	-1.638676	-1.874655	-1.339746
N	-2.370075	-3.314794	0.208350
N	1.589844	-2.011341	2.360359
C	1.216564	-0.853085	0.045954
C	2.589104	-0.344800	-0.447439
C	0.737400	-1.964023	-0.923463
C	3.220989	0.717544	0.440662
C	0.177398	0.254550	0.137114
C	4.568668	1.206159	-0.084227
C	1.416963	-1.479206	1.355542
C	-0.584084	0.470528	1.277404
C	-0.060442	1.051015	-0.980067
C	4.487121	1.933600	-1.418720
C	-1.559388	1.457656	1.312807
C	-1.026877	2.040399	-0.961167
C	-1.062139	-3.254251	0.255006
C	-1.773856	2.235755	0.190626
C	-2.669860	-2.452444	-0.783249
H	2.447660	0.034204	-1.461448
H	3.261781	-1.203217	-0.535597
H	1.408864	-2.820455	-0.869389
H	0.770117	-1.583756	-1.942749
H	3.361007	0.316215	1.449187
H	2.544130	1.571619	0.540278
H	5.258462	0.360585	-0.166262
H	5.002211	1.877372	0.661415
H	-0.436625	-0.125091	2.168959
H	0.502199	0.909908	-1.893896
H	5.457298	2.346236	-1.699275
H	3.779076	2.764232	-1.374053
H	4.173380	1.277501	-2.232262
H	-2.140114	1.607884	2.212448
H	-1.195201	2.648052	-1.839367
H	-0.414301	-3.806734	0.917201
H	-3.678378	-2.252042	-1.109068

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	1.731266
N2	C8	1.439091
N2	C18	1.337320
N2	N3	1.334957
N3	C20	1.306472
N4	C20	1.347882
N4	C18	1.310167
N5	C12	1.150092
C6	C8	1.550339
C6	C7	1.544557
C6	C10	1.521523
C6	C12	1.465335
C7	C9	1.522030
C7	H22	1.094142
C7	H21	1.091726
C8	H23	1.089616
C8	H24	1.088401
C9	C11	1.526595
C9	H25	1.094437
C9	H26	1.094306
C10	C14	1.392486
C10	C13	1.388079
C11	C15	1.522068
C11	H27	1.094322
C11	H28	1.092917
C13	C16	1.388126
C13	H29	1.082301
C14	C17	1.383197
C14	H30	1.082386
C15	H32	1.092370
C15	H33	1.091215
C15	H31	1.090973
C16	C19	1.382290
C16	H34	1.081279
C17	C19	1.386639
C17	H35	1.081115
C18	H36	1.078626
C20	H37	1.078623

Solvation input


CPCM Dielectric	-0.02806444Eh
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	-1261.11290566	Eh
Nuclear Repulsion	1650.89606722	Eh
Electronic Energy	-2912.00897288	Eh
One Electron Energy	-4998.90587346	Eh
Two Electron Energy	2086.89690058	Eh
Potential Energy	-2518.04588653	Eh
Kinetic Energy	1256.93298087	Eh
Virial Ratio	2.00332550
Dispersion correction	-0.020051393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.32805	-30.29605	2.03199
y	-1.26829	1.74203	0.47374
z	-7.10088	5.44838	-1.65249
μ [Debye]			6.76527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11290566	Eh
Final Single Point Energy	-1261.13295705
CPCM Dielectric	-0.02806444	Eh
Nuclear Repulsion	1650.89606722	Eh
Dispersion correction	-0.020051393	Eh

Report data

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