hexaconazole_CONF6_octanol

Title:	hexaconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208958
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF6_octanol
Cl	0.064869	0.141617	-2.628224
Cl	-2.446653	3.676487	0.439240
O	1.542468	-1.545167	1.407844
N	-0.826253	-2.569298	-0.060039
N	-1.016785	-2.799467	1.242091
N	-2.979526	-2.619660	0.192593
C	1.205264	-1.168859	0.093641
C	2.527885	-0.898150	-0.643938
C	0.502418	-2.367470	-0.584013
C	3.218896	0.432097	-0.359858
C	0.283575	0.060644	0.116798
C	3.741399	0.644079	1.055934
C	-0.263219	0.682208	-1.008165
C	-0.052299	0.628708	1.345395
C	4.485846	1.964802	1.187308
C	-1.099766	1.785824	-0.920470
C	-0.881060	1.730524	1.467625
C	-2.004762	-2.453743	-0.671410
C	-1.405330	2.302736	0.324316
C	-2.323003	-2.822732	1.347983
H	2.354402	-0.961788	-1.718363
H	3.202381	-1.725023	-0.402261
H	1.097102	-3.265372	-0.407914
H	0.413598	-2.245212	-1.658749
H	4.065065	0.501910	-1.050707
H	2.555891	1.260161	-0.629980
H	4.406348	-0.182420	1.325924
H	2.921977	0.623058	1.776386
H	0.778032	-1.983679	1.814883
H	0.355009	0.204750	2.250896
H	3.824962	2.812203	0.990283
H	4.896134	2.097708	2.189449
H	5.317560	2.029354	0.481824
H	-1.503628	2.233950	-1.817739
H	-1.108914	2.129960	2.446182
H	-2.103379	-2.259393	-1.728154
H	-2.816901	-2.995513	2.291403

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	C13	1.739101
Cl2	C19	1.727644
O3	C7	1.407993
O3	H29	0.970740
N4	C9	1.442446
N4	N5	1.335973
N4	C18	1.332671
N5	C20	1.310710
N6	C20	1.344316
N6	C18	1.313086
C7	C9	1.545922
C7	C8	1.538386
C7	C11	1.536790
C8	C10	1.525698
C8	H22	1.094108
C8	H21	1.090200
C9	H23	1.091278
C9	H24	1.085308
C10	C12	1.523946
C10	H26	1.094638
C10	H25	1.094600
C11	C13	1.396734
C11	C14	1.394618
C12	C15	1.521765
C12	H27	1.094601
C12	H28	1.091304
C13	C16	1.387613
C14	C17	1.384118
C14	H30	1.079617
C15	H31	1.092554
C15	H33	1.092530
C15	H32	1.091003
C16	C19	1.382049
C16	H34	1.081209
C17	C19	1.381825
C17	H35	1.081222
C18	H36	1.078983
C20	H37	1.078809

Solvation input


CPCM Dielectric	-0.01996273Eh
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	-1703.71518167	Eh
Nuclear Repulsion	1913.45581740	Eh
Electronic Energy	-3617.17099907	Eh
One Electron Energy	-6138.73973147	Eh
Two Electron Energy	2521.56873240	Eh
Potential Energy	-3402.67375919	Eh
Kinetic Energy	1698.95857752	Eh
Virial Ratio	2.00279972
Dispersion correction	-0.022067896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.20878	-29.34268	0.86611
y	-6.94827	6.57394	-0.37433
z	8.59471	-9.27527	-0.68056
μ [Debye]			2.95705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71518167	Eh
Final Single Point Energy	-1703.73724957
CPCM Dielectric	-0.01996273	Eh
Nuclear Repulsion	1913.4558174	Eh
Dispersion correction	-0.022067896	Eh

Report data

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