hexaconazole_CONF34_water

Title:	hexaconazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208937
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_CONF34_water
Cl	0.548906	0.569482	-2.383506
Cl	-3.088096	3.393417	0.259709
O	1.300886	-1.350105	1.751222
N	-0.667671	-2.503862	-0.024944
N	-1.684055	-2.106581	-0.795797
N	-2.453315	-3.027825	1.098737
C	1.183044	-0.921757	0.410562
C	2.574870	-0.525021	-0.106477
C	0.696764	-2.164190	-0.351540
C	3.137175	0.748410	0.517013
C	0.129557	0.190746	0.311363
C	4.458263	1.183452	-0.110926
C	-0.203730	0.888167	-0.851568
C	-0.612311	0.513114	1.446954
C	5.583000	0.169988	0.034085
C	-1.181369	1.871819	-0.875766
C	-1.599348	1.483855	1.454783
C	-1.142193	-3.038293	1.100311
C	-1.871297	2.166133	0.285295
C	-2.724933	-2.446650	-0.084326
H	2.567082	-0.418644	-1.189837
H	3.234737	-1.370691	0.106510
H	1.342706	-3.008051	-0.107842
H	0.745723	-2.013240	-1.425991
H	2.416968	1.563645	0.406927
H	3.287120	0.615088	1.593981
H	4.764676	2.126834	0.347477
H	4.295330	1.400000	-1.170926
H	1.694178	-0.644864	2.280106
H	-0.425642	-0.013811	2.370409
H	5.752690	-0.087136	1.081484
H	5.375634	-0.755939	-0.503513
H	6.518686	0.566142	-0.361565
H	-1.403042	2.394637	-1.795549
H	-2.141522	1.695410	2.365410
H	-0.511545	-3.437878	1.876756
H	-3.728839	-2.271643	-0.437325

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	1.736334
Cl2	C19	1.728433
O3	C7	1.412352
O3	H29	0.965278
N4	C9	1.443511
N4	N5	1.336070
N4	C18	1.333037
N5	C20	1.305858
N6	C20	1.345800
N6	C18	1.311165
C7	C8	1.536850
C7	C9	1.536524
C7	C11	1.535363
C8	C10	1.525304
C8	H22	1.093593
C8	H21	1.088598
C9	H23	1.090289
C9	H24	1.086107
C10	C12	1.526055
C10	H26	1.095499
C10	H25	1.093355
C11	C13	1.396383
C11	C14	1.394222
C12	C15	1.520911
C12	H28	1.094093
C12	H27	1.092699
C13	C16	1.387060
C14	C17	1.384428
C14	H30	1.079474
C15	H31	1.091766
C15	H32	1.090575
C15	H33	1.090406
C16	C19	1.382275
C16	H34	1.080962
C17	C19	1.381000
C17	H35	1.080717
C18	H36	1.077150
C20	H37	1.078454

Solvation input


CPCM Dielectric	-0.02815548Eh
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	-1703.70414739	Eh
Nuclear Repulsion	1900.08800443	Eh
Electronic Energy	-3603.79215182	Eh
One Electron Energy	-6112.27059252	Eh
Two Electron Energy	2508.47844070	Eh
Potential Energy	-3402.70237751	Eh
Kinetic Energy	1698.99823012	Eh
Virial Ratio	2.00276982
Dispersion correction	-0.021650123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.14941	-32.75395	2.39546
y	-9.22352	9.56974	0.34622
z	7.96619	-7.37946	0.58673
μ [Debye]			6.33023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70414739	Eh
Final Single Point Energy	-1703.72579752
CPCM Dielectric	-0.02815548	Eh
Nuclear Repulsion	1900.08800443	Eh
Dispersion correction	-0.021650123	Eh

Report data

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