myclobutanil_CONF77_octanol

Title:	myclobutanil_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436159
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_CONF77_octanol
Cl	-3.606363	3.263506	0.343640
N	-0.354404	-2.127842	-0.758485
N	-0.441812	-3.172577	0.068085
N	-2.457743	-2.653429	-0.755243
N	1.578885	-1.658220	2.407633
C	1.187621	-0.400673	0.148600
C	2.501777	0.354698	-0.168452
C	0.894588	-1.443451	-0.958226
C	3.753812	-0.512653	-0.255611
C	0.004103	0.554524	0.256444
C	5.032103	0.316566	-0.350895
C	1.383730	-1.109482	1.416513
C	-0.239274	1.456164	-0.777990
C	-0.896195	0.506622	1.313945
C	5.121774	1.183140	-1.598505
C	-1.342559	2.292181	-0.757135
C	-2.006046	1.338372	1.350299
C	-1.565496	-1.823715	-1.235892
C	-2.222045	2.225928	0.311858
C	-1.718411	-3.454051	0.038499
H	2.635318	1.121106	0.599248
H	2.358861	0.883920	-1.111570
H	1.683807	-2.190422	-1.011975
H	0.858689	-0.930558	-1.918838
H	3.698715	-1.176957	-1.122974
H	3.825927	-1.158010	0.624155
H	5.884906	-0.366437	-0.327968
H	5.122943	0.944022	0.541007
H	0.425076	1.521487	-1.629812
H	-0.755522	-0.183767	2.135429
H	5.011290	0.585321	-2.506051
H	6.087822	1.686903	-1.655266
H	4.355991	1.960221	-1.619891
H	-1.510460	2.984337	-1.570906
H	-2.692070	1.282998	2.184303
H	-1.741181	-1.011242	-1.923767
H	-2.133015	-4.274068	0.604034

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	1.730293
N2	C18	1.336845
N2	N3	1.335039
N2	C8	1.438148
N3	C20	1.307596
N4	C20	1.348196
N4	C18	1.309791
N5	C12	1.149573
C6	C12	1.465767
C6	C8	1.548650
C6	C7	1.548584
C6	C10	1.524712
C7	H22	1.090859
C7	H21	1.092967
C7	C9	1.525610
C8	H24	1.089552
C8	H23	1.087990
C9	C11	1.526667
C9	H26	1.093469
C9	H25	1.093917
C10	C13	1.393643
C10	C14	1.389654
C11	H28	1.094277
C11	C15	1.521684
C11	H27	1.092837
C13	H29	1.082233
C13	C16	1.384412
C14	H30	1.082249
C14	C17	1.387407
C15	H32	1.090985
C15	H33	1.091208
C15	H31	1.092353
C16	C19	1.385868
C16	H34	1.081431
C17	C19	1.383030
C17	H35	1.081322
C18	H36	1.078958
C20	H37	1.078960

Solvation input


CPCM Dielectric	-0.03184838Eh
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	-1261.11170285	Eh
Nuclear Repulsion	1637.93321617	Eh
Electronic Energy	-2899.04491902	Eh
One Electron Energy	-4972.69858918	Eh
Two Electron Energy	2073.65367015	Eh
Potential Energy	-2518.03758905	Eh
Kinetic Energy	1256.92588620	Eh
Virial Ratio	2.00333020
Dispersion correction	-0.019658323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.85811	-34.30947	1.54864
y	-2.88773	4.44824	1.56051
z	-9.59969	7.32059	-2.27910
μ [Debye]			8.04903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11170285	Eh
Final Single Point Energy	-1261.13136118
CPCM Dielectric	-0.03184838	Eh
Nuclear Repulsion	1637.93321617	Eh
Dispersion correction	-0.019658323	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License