myclobutanil_CONF9_octanol

Title:	myclobutanil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207584
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_CONF9_octanol
Cl	-4.084531	2.789725	0.656926
N	-0.154785	-2.060296	-0.441195
N	0.258746	-2.244439	-1.698543
N	-1.969794	-2.418103	-1.572989
N	2.445101	0.146208	2.861120
C	1.144298	-0.223963	0.623321
C	2.084893	0.149313	-0.544214
C	0.755499	-1.732805	0.620654
C	3.472748	-0.477595	-0.491870
C	-0.137309	0.603013	0.640313
C	4.283750	-0.144968	-1.739374
C	1.870508	-0.003501	1.876647
C	-0.680156	1.099083	-0.540203
C	-0.843523	0.790632	1.825216
C	5.709206	-0.669405	-1.666041
C	-1.892943	1.771012	-0.542081
C	-2.054111	1.464020	1.840461
C	-1.486579	-2.160409	-0.383634
C	-2.571898	1.949126	0.650813
C	-0.862029	-2.454567	-2.339866
H	2.182439	1.237179	-0.563325
H	1.602708	-0.141946	-1.477597
H	0.268549	-1.987339	1.560965
H	1.639962	-2.361036	0.531517
H	3.404195	-1.565365	-0.397046
H	4.013529	-0.122738	0.390495
H	4.302160	0.939561	-1.883859
H	3.783103	-0.561697	-2.618326
H	-0.171939	0.972691	-1.486013
H	-0.458983	0.415170	2.765868
H	6.253513	-0.224925	-0.830357
H	6.264756	-0.441192	-2.576778
H	5.730617	-1.752944	-1.532537
H	-2.297767	2.147095	-1.471638
H	-2.582366	1.603726	2.773669
H	-2.045139	-2.049314	0.532982
H	-0.881592	-2.650634	-3.400720

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	1.730521
N2	C8	1.436451
N2	C18	1.336791
N2	N3	1.336353
N3	C20	1.308276
N4	C20	1.347803
N4	C18	1.309377
N5	C12	1.149677
C6	C8	1.558132
C6	C7	1.545054
C6	C10	1.525351
C6	C12	1.465200
C7	C9	1.523777
C7	H21	1.092398
C7	H22	1.090201
C8	H23	1.089079
C8	H24	1.088529
C9	C11	1.524674
C9	H26	1.094046
C9	H25	1.094045
C10	C14	1.392097
C10	C13	1.390822
C11	C15	1.520637
C11	H27	1.094266
C11	H28	1.094014
C13	C16	1.386486
C13	H29	1.081118
C14	C17	1.385355
C14	H30	1.083360
C15	H33	1.091943
C15	H31	1.091879
C15	H32	1.090944
C16	C19	1.384088
C16	H34	1.081387
C17	C19	1.385169
C17	H35	1.081410
C18	H36	1.079128
C20	H37	1.078998

Solvation input


CPCM Dielectric	-0.02632255Eh
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	-1261.11229140	Eh
Nuclear Repulsion	1638.23240415	Eh
Electronic Energy	-2899.34469554	Eh
One Electron Energy	-4973.15775093	Eh
Two Electron Energy	2073.81305539	Eh
Potential Energy	-2518.03459014	Eh
Kinetic Energy	1256.92229874	Eh
Virial Ratio	2.00333353
Dispersion correction	-0.019794602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.56782	-34.27119	0.29663
y	-9.90438	9.59968	-0.30471
z	-9.94827	9.57318	-0.37509
μ [Debye]			1.44129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1122914	Eh
Final Single Point Energy	-1261.132086
CPCM Dielectric	-0.02632255	Eh
Nuclear Repulsion	1638.23240415	Eh
Dispersion correction	-0.019794602	Eh

Report data

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