myclobutanil_CONF12_octanol

Title:	myclobutanil_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207616
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_CONF12_octanol
Cl	-4.005922	2.796853	0.517493
N	-0.062948	-2.013948	-0.373495
N	0.367155	-2.161489	-1.630234
N	-1.862692	-2.340531	-1.539020
N	2.434308	0.211053	3.013310
C	1.227907	-0.197745	0.729368
C	2.222803	0.158513	-0.396458
C	0.830894	-1.704422	0.708059
C	3.618443	-0.438514	-0.239691
C	-0.051897	0.631181	0.685313
C	4.448365	-0.308215	-1.515388
C	1.895502	0.032944	2.013251
C	-0.848603	0.749650	1.820834
C	-0.503894	1.191631	-0.503798
C	4.030629	-1.273540	-2.614646
C	-2.062398	1.415116	1.779588
C	-1.718202	1.859395	-0.561881
C	-1.395391	-2.116321	-0.336563
C	-2.489568	1.965459	0.581995
C	-0.744635	-2.356721	-2.291578
H	2.308558	1.246199	-0.446906
H	1.785759	-0.167634	-1.339398
H	0.325640	-1.966760	1.636489
H	1.713771	-2.336132	0.628303
H	3.567889	-1.496021	0.036166
H	4.137305	0.064848	0.579028
H	5.498342	-0.483928	-1.270600
H	4.394307	0.721043	-1.881633
H	-0.534197	0.321414	2.765032
H	0.077522	1.119638	-1.412219
H	2.985050	-1.155027	-2.899674
H	4.163032	-2.308551	-2.296375
H	4.631076	-1.129309	-3.513929
H	-2.663760	1.498280	2.674464
H	-2.052535	2.287416	-1.497042
H	-1.966037	-2.030350	0.575291
H	-0.749816	-2.521942	-3.357732

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	1.730522
N2	C8	1.436843
N2	C18	1.336880
N2	N3	1.336469
N3	C20	1.308269
N4	C20	1.347834
N4	C18	1.309406
N5	C12	1.149849
C6	C8	1.558252
C6	C7	1.544093
C6	C10	1.525437
C6	C12	1.465352
C7	C9	1.526050
C7	H21	1.092227
C7	H22	1.089273
C8	H23	1.089075
C8	H24	1.088527
C9	C11	1.527466
C9	H25	1.094063
C9	H26	1.092196
C10	C13	1.392187
C10	C14	1.390104
C11	C15	1.521422
C11	H28	1.093814
C11	H27	1.092359
C13	C16	1.384863
C13	H29	1.083396
C14	C17	1.387021
C14	H30	1.080952
C15	H32	1.090905
C15	H33	1.090894
C15	H31	1.090193
C16	C19	1.385489
C16	H34	1.081367
C17	C19	1.383730
C17	H35	1.081437
C18	H36	1.079123
C20	H37	1.078893

Solvation input


CPCM Dielectric	-0.02646397Eh
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	-1261.11007402	Eh
Nuclear Repulsion	1656.44821081	Eh
Electronic Energy	-2917.55828483	Eh
One Electron Energy	-5009.62362668	Eh
Two Electron Energy	2092.06534185	Eh
Potential Energy	-2518.04239937	Eh
Kinetic Energy	1256.93232534	Eh
Virial Ratio	2.00332377
Dispersion correction	-0.020696381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.31096	-30.93110	0.37987
y	-11.49544	11.11814	-0.37730
z	-10.94172	10.58630	-0.35542
μ [Debye]			1.63345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11007402	Eh
Final Single Point Energy	-1261.1307704
CPCM Dielectric	-0.02646397	Eh
Nuclear Repulsion	1656.44821081	Eh
Dispersion correction	-0.020696381	Eh

Report data

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