diniconazole_E_CONF1_octanol

Title:	diniconazole_E_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438182
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF1_octanol
Cl	1.298502	-2.286893	-1.387576
Cl	5.446312	0.625132	0.358249
O	-1.987445	2.116002	1.209557
N	-2.658488	-0.701730	0.626376
N	-3.688562	-0.058610	1.192937
N	-4.344488	-2.057301	0.446701
C	-1.688625	1.734155	-1.221316
C	-1.307448	1.359945	0.236796
C	-1.390371	3.226730	-1.393573
C	-3.157492	1.491598	-1.568913
C	-0.800232	0.942784	-2.181574
C	-1.369593	-0.120635	0.553524
C	-0.321942	-0.923262	0.737453
C	1.088186	-0.517660	0.639917
C	-3.073437	-1.897027	0.181364
C	1.935662	-1.107452	-0.295472
C	1.640672	0.427753	1.501620
C	-4.675077	-0.906858	1.064741
C	3.274268	-0.767801	-0.395622
C	2.974407	0.789802	1.424518
C	3.779166	0.186639	0.471837
H	-0.256335	1.640957	0.331547
H	-2.027050	3.848116	-0.763065
H	-0.351381	3.461589	-1.150499
H	-1.558732	3.531149	-2.428298
H	-3.424168	0.434536	-1.597048
H	-3.365357	1.887320	-2.565616
H	-3.837347	1.997668	-0.881629
H	-0.991430	-0.130924	-2.140899
H	0.261689	1.099095	-1.974788
H	-0.978036	1.261645	-3.210722
H	-0.495444	-1.969985	0.968781
H	-2.870978	1.737526	1.333322
H	-2.430284	-2.588872	-0.339261
H	1.013669	0.884622	2.256529
H	-5.666346	-0.688085	1.429296
H	3.906817	-1.235827	-1.137027
H	3.377129	1.528137	2.103834

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	1.729088
Cl2	C21	1.727586
O3	C8	1.407225
O3	H33	0.969119
N4	C12	1.415708
N4	N5	1.340018
N4	C15	1.341251
N5	C18	1.307353
N6	C15	1.308305
N6	C18	1.347138
C7	C8	1.552875
C7	C10	1.528799
C7	C9	1.531799
C7	C11	1.528923
C8	C12	1.515353
C8	H22	1.092147
C9	H25	1.091637
C9	H23	1.090422
C9	H24	1.092586
C10	H27	1.092346
C10	H28	1.091178
C10	H26	1.090545
C11	H29	1.091357
C11	H31	1.091985
C11	H30	1.093101
C12	C13	1.332521
C13	C14	1.470540
C13	H32	1.085930
C14	C17	1.393405
C14	C16	1.393206
C15	H34	1.078585
C16	C19	1.384651
C17	C20	1.384151
C17	H35	1.082474
C18	H36	1.078599
C19	C21	1.385050
C19	H37	1.081133
C20	H38	1.081108
C20	C21	1.385296

Solvation input


CPCM Dielectric	-0.02052862Eh
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	-1741.80093218	Eh
Nuclear Repulsion	1980.16795645	Eh
Electronic Energy	-3721.96888863	Eh
One Electron Energy	-6322.01332247	Eh
Two Electron Energy	2600.04443385	Eh
Potential Energy	-3478.70193260	Eh
Kinetic Energy	1736.90100042	Eh
Virial Ratio	2.00282108
Dispersion correction	-0.023081171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.64102	28.16158	0.52056
y	17.93807	-18.16773	-0.22966
z	-7.82389	7.56939	-0.25450
μ [Debye]			1.58428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.80093218	Eh
Final Single Point Energy	-1741.82401335
CPCM Dielectric	-0.02052862	Eh
Nuclear Repulsion	1980.16795645	Eh
Dispersion correction	-0.023081171	Eh

Report data

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