hexaconazole_CONF4_water

Title:	hexaconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437191
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF4_water
Cl	0.179548	0.514892	-2.368419
Cl	-3.674375	3.162383	0.154554
O	1.357731	-0.785541	1.911324
N	-0.318715	-2.303669	-0.040331
N	-0.759499	-2.582586	1.192464
N	-2.431657	-2.750186	-0.286686
C	1.194746	-0.456148	0.550045
C	2.480842	0.268974	0.133201
C	1.006630	-1.767182	-0.243261
C	3.750512	-0.575214	0.207583
C	-0.020509	0.473099	0.381017
C	4.997980	0.264403	-0.041578
C	-0.533732	0.928828	-0.835627
C	-0.687526	0.915990	1.522981
C	6.279760	-0.549804	0.042683
C	-1.649699	1.749596	-0.916649
C	-1.799092	1.739221	1.477829
C	-1.329184	-2.390555	-0.901851
C	-2.279154	2.146469	0.247922
C	-2.026464	-2.844667	0.990116
H	2.585143	1.140152	0.786630
H	2.372168	0.659423	-0.879214
H	1.739753	-2.497856	0.096991
H	1.150897	-1.640293	-1.311488
H	3.830153	-1.053677	1.186655
H	3.714401	-1.380784	-0.532282
H	5.035637	1.079085	0.687379
H	4.928232	0.738001	-1.025253
H	0.662786	-1.414355	2.161843
H	-0.329105	0.615661	2.495826
H	6.293282	-1.349948	-0.699302
H	7.158625	0.072516	-0.129623
H	6.391509	-1.010896	1.025716
H	-2.018416	2.071581	-1.880345
H	-2.277617	2.049506	2.395850
H	-1.217328	-2.209843	-1.958835
H	-2.681092	-3.120462	1.801452

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	1.740564
Cl2	C19	1.728421
O3	H29	0.970111
O3	C7	1.410016
N4	N5	1.338607
N4	C18	1.330719
N4	C9	1.444139
N5	C20	1.309516
N6	C18	1.312711
N6	C20	1.342882
C7	C8	1.534146
C7	C9	1.543869
C7	C11	1.539128
C8	H21	1.093983
C8	H22	1.090525
C8	C10	1.526515
C9	H23	1.089553
C9	H24	1.085368
C10	H25	1.092635
C10	H26	1.094371
C10	C12	1.524209
C11	C14	1.394685
C11	C13	1.396893
C12	C15	1.520853
C12	H28	1.093973
C12	H27	1.093848
C13	C16	1.387662
C14	H30	1.079394
C14	C17	1.383953
C15	H32	1.090585
C15	H31	1.091309
C15	H33	1.091534
C16	C19	1.382008
C16	H34	1.080896
C17	C19	1.381659
C17	H35	1.080752
C18	H36	1.078139
C20	H37	1.078363

Solvation input


CPCM Dielectric	-0.02282217Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70652313	Eh
Nuclear Repulsion	1882.21984287	Eh
Electronic Energy	-3585.92636600	Eh
One Electron Energy	-6076.20399649	Eh
Two Electron Energy	2490.27763049	Eh
Potential Energy	-3402.68921533	Eh
Kinetic Energy	1698.98269219	Eh
Virial Ratio	2.00278039
Dispersion correction	-0.020718396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.76361	-38.57504	1.18857
y	-11.89319	11.78084	-0.11235
z	6.97094	-7.46196	-0.49102
μ [Debye]			3.28120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70652313	Eh
Final Single Point Energy	-1703.72724153
CPCM Dielectric	-0.02282217	Eh
Nuclear Repulsion	1882.21984287	Eh
Dispersion correction	-0.020718396	Eh

Report data

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