myclobutanil_CONF80_octanol

Title:	myclobutanil_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207586
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_CONF80_octanol
Cl	-3.629415	3.222182	0.466817
N	-0.318797	-2.049297	-0.918161
N	-0.439471	-3.134611	-0.150270
N	-2.417109	-2.581259	-1.041654
N	1.507721	-1.803616	2.348031
C	1.194000	-0.396546	0.166509
C	2.520934	0.368759	-0.060329
C	0.932992	-1.350642	-1.025414
C	3.779490	-0.492122	-0.104301
C	0.004654	0.547655	0.306134
C	5.052928	0.343317	-0.216579
C	1.345881	-1.189557	1.390005
C	-0.999875	0.329371	1.242455
C	-0.144124	1.605950	-0.587044
C	5.170058	1.133669	-1.511490
C	-2.118668	1.147021	1.300036
C	-1.254011	2.433324	-0.540523
C	-1.507534	-1.724864	-1.436111
C	-2.236815	2.196646	0.406520
C	-1.711898	-3.418253	-0.255027
H	2.615140	1.115071	0.732292
H	2.425550	0.918613	-0.997284
H	1.727389	-2.088870	-1.119703
H	0.918051	-0.758218	-1.940332
H	3.741042	-1.188746	-0.946750
H	3.846142	-1.103184	0.799664
H	5.910108	-0.329302	-0.131900
H	5.116519	1.023280	0.638277
H	-0.935714	-0.488023	1.949261
H	0.599961	1.806214	-1.346040
H	4.397783	1.898822	-1.604997
H	5.094397	0.479983	-2.383164
H	6.131820	1.645165	-1.570198
H	-2.886929	0.955596	2.036401
H	-1.346022	3.251430	-1.241637
H	-1.653609	-0.878858	-2.089417
H	-2.148231	-4.266731	0.248577

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	1.730519
N2	C8	1.437567
N2	C18	1.336647
N2	N3	1.334963
N3	C20	1.307860
N4	C20	1.347837
N4	C18	1.310090
N5	C12	1.149380
C6	C8	1.548904
C6	C7	1.548516
C6	C10	1.524977
C6	C12	1.465905
C7	C9	1.525455
C7	H21	1.092751
C7	H22	1.090560
C8	H24	1.090075
C8	H23	1.088548
C9	C11	1.527157
C9	H25	1.093839
C9	H26	1.093157
C10	C14	1.392799
C10	C13	1.390476
C11	C15	1.521568
C11	H28	1.094154
C11	H27	1.092861
C13	C16	1.386926
C13	H29	1.082508
C14	C17	1.385121
C14	H30	1.081593
C15	H32	1.092175
C15	H31	1.091151
C15	H33	1.090899
C16	C19	1.383489
C16	H34	1.081250
C17	C19	1.385211
C17	H35	1.081353
C18	H36	1.078829
C20	H37	1.078850

Solvation input


CPCM Dielectric	-0.03198646Eh
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	-1261.11156224	Eh
Nuclear Repulsion	1638.65647185	Eh
Electronic Energy	-2899.76803409	Eh
One Electron Energy	-4974.14790510	Eh
Two Electron Energy	2074.37987101	Eh
Potential Energy	-2518.03901645	Eh
Kinetic Energy	1256.92745421	Eh
Virial Ratio	2.00332884
Dispersion correction	-0.019719919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.22799	-34.59725	1.63074
y	-2.54067	4.24137	1.70071
z	-9.02427	6.88760	-2.13667
μ [Debye]			8.08480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11156224	Eh
Final Single Point Energy	-1261.13128216
CPCM Dielectric	-0.03198646	Eh
Nuclear Repulsion	1638.65647185	Eh
Dispersion correction	-0.019719919	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License