diniconazole_E_CONF2_octanol

Title:	diniconazole_E_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209790
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF2_octanol
Cl	1.040720	-0.038592	2.573382
Cl	5.500009	0.226607	-0.377828
O	-1.856648	1.640064	1.153428
N	-2.613907	-1.014843	0.091746
N	-3.607407	-0.465624	0.803921
N	-4.337170	-2.288577	-0.256972
C	-1.643567	1.709098	-1.308272
C	-1.223658	1.060973	0.039763
C	-1.276637	3.193679	-1.223227
C	-3.136968	1.593266	-1.614482
C	-0.843625	1.072953	-2.444559
C	-1.313757	-0.450931	0.078978
C	-0.276899	-1.285465	0.101203
C	1.139499	-0.883088	0.003472
C	-3.072845	-2.103414	-0.541868
C	1.839162	-0.319112	1.067940
C	1.842593	-1.117557	-1.176167
C	-4.617353	-1.261352	0.567923
C	3.177713	0.028528	0.962951
C	3.178680	-0.783207	-1.309671
C	3.832858	-0.206189	-0.233273
H	-0.161237	1.295081	0.149155
H	-1.485619	3.693833	-2.171259
H	-1.842033	3.711618	-0.448300
H	-0.213480	3.332882	-1.009897
H	-3.371065	2.174950	-2.508846
H	-3.760531	1.986753	-0.810357
H	-3.452467	0.569878	-1.821511
H	-1.098165	0.022369	-2.597542
H	0.232647	1.133652	-2.267566
H	-1.045608	1.590656	-3.384329
H	-0.454717	-2.355063	0.163563
H	-2.738836	1.250340	1.244585
H	-2.464209	-2.701639	-1.200960
H	1.327240	-1.566783	-2.015103
H	-5.588750	-1.093959	1.005588
H	3.696233	0.470451	1.802446
H	3.696522	-0.969341	-2.240122

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	C16	1.727008
Cl2	C21	1.728468
O3	C8	1.405800
O3	H33	0.968736
N4	C12	1.417233
N4	C15	1.340551
N4	N5	1.340103
N5	C18	1.307237
N6	C18	1.346902
N6	C15	1.309186
C7	C8	1.553573
C7	C9	1.531617
C7	C10	1.528865
C7	C11	1.528311
C8	C12	1.515094
C8	H22	1.093395
C9	H25	1.093247
C9	H23	1.092059
C9	H24	1.090158
C10	H26	1.092266
C10	H27	1.090999
C10	H28	1.090745
C11	H30	1.092416
C11	H31	1.091779
C11	H29	1.091751
C12	C13	1.331171
C13	C14	1.475684
C13	H32	1.086070
C14	C17	1.393149
C14	C16	1.393086
C15	H34	1.078292
C16	C19	1.386937
C17	C20	1.383742
C17	H35	1.082223
C18	H36	1.078510
C19	C21	1.383929
C19	H37	1.081162
C20	C21	1.385472
C20	H38	1.080993

Solvation input


CPCM Dielectric	-0.02354331Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.79870599	Eh
Nuclear Repulsion	1988.39573625	Eh
Electronic Energy	-3730.19444224	Eh
One Electron Energy	-6338.83559535	Eh
Two Electron Energy	2608.64115311	Eh
Potential Energy	-3478.69703330	Eh
Kinetic Energy	1736.89832731	Eh
Virial Ratio	2.00282134
Dispersion correction	-0.023057688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70227	27.20881	0.50654
y	11.69487	-12.48795	-0.79309
z	-20.02124	18.47747	-1.54377
μ [Debye]			4.59551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79870599	Eh
Final Single Point Energy	-1741.82176368
CPCM Dielectric	-0.02354331	Eh
Nuclear Repulsion	1988.39573625	Eh
Dispersion correction	-0.023057688	Eh

Report data

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