myclobutanil_CONF34_octanol

Title:	myclobutanil_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207600
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_CONF34_octanol
Cl	-3.257869	3.417834	0.363470
N	-0.582096	-2.333754	-0.783875
N	-0.609452	-3.378264	0.047659
N	-2.689921	-2.738613	-0.476604
N	1.705010	-1.873636	2.106299
C	1.154608	-0.663043	-0.144104
C	2.492879	-0.090179	-0.663676
C	0.659013	-1.717398	-1.165155
C	3.100063	0.991810	0.218394
C	0.077049	0.395051	0.041918
C	4.400198	1.557816	-0.346869
C	1.438464	-1.341162	1.123027
C	-0.738807	0.435147	1.165431
C	-0.162227	1.306036	-0.984833
C	5.546687	0.558163	-0.398302
C	-1.765252	1.362836	1.273215
C	-1.181799	2.237677	-0.892668
C	-1.830465	-1.957806	-1.081902
C	-1.979532	2.258173	0.241163
C	-1.890933	-3.587478	0.201210
H	2.328098	0.301491	-1.670633
H	3.185826	-0.927125	-0.777553
H	1.405941	-2.498309	-1.299017
H	0.518508	-1.225000	-2.126489
H	3.287868	0.596607	1.221913
H	2.384459	1.808620	0.339993
H	4.699227	2.409319	0.269395
H	4.216499	1.961007	-1.347615
H	-0.594498	-0.258429	1.983977
H	0.445440	1.306335	-1.880966
H	5.746380	0.134099	0.588092
H	6.466228	1.035270	-0.740565
H	5.347190	-0.271747	-1.078221
H	-2.387901	1.376338	2.157256
H	-1.347914	2.938176	-1.699697
H	-2.056759	-1.132287	-1.739031
H	-2.266140	-4.386726	0.821386

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	1.730294
N2	C8	1.437227
N2	C18	1.337379
N2	N3	1.335364
N3	C20	1.307495
N4	C20	1.348475
N4	C18	1.309469
N5	C12	1.149521
C6	C8	1.549137
C6	C7	1.545671
C6	C10	1.521611
C6	C12	1.464937
C7	C9	1.522307
C7	H21	1.092941
C7	H22	1.092530
C8	H24	1.089202
C8	H23	1.088872
C9	C11	1.526511
C9	H25	1.094763
C9	H26	1.092728
C10	C14	1.393328
C10	C13	1.389068
C11	C15	1.521969
C11	H28	1.094441
C11	H27	1.092821
C13	C16	1.387737
C13	H29	1.082539
C14	C17	1.384188
C14	H30	1.082734
C15	H31	1.092099
C15	H33	1.091256
C15	H32	1.091023
C16	C19	1.382995
C16	H34	1.081389
C17	C19	1.386496
C17	H35	1.081475
C18	H36	1.079124
C20	H37	1.078979

Solvation input


CPCM Dielectric	-0.03198629Eh
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	-1261.11330285	Eh
Nuclear Repulsion	1643.08257149	Eh
Electronic Energy	-2904.19587434	Eh
One Electron Energy	-4983.05118167	Eh
Two Electron Energy	2078.85530733	Eh
Potential Energy	-2518.04326871	Eh
Kinetic Energy	1256.92996586	Eh
Virial Ratio	2.00332822
Dispersion correction	-0.019910339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.92164	-32.62473	1.29691
y	-1.70898	3.22930	1.52033
z	-7.09994	4.64149	-2.45845
μ [Debye]			8.05286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11330285	Eh
Final Single Point Energy	-1261.13321319
CPCM Dielectric	-0.03198629	Eh
Nuclear Repulsion	1643.08257149	Eh
Dispersion correction	-0.019910339	Eh

Report data

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