hexaconazole_CONF11_gas

Title:	hexaconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208982
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_CONF11_gas
Cl	-0.310028	0.578520	-2.342170
Cl	-1.651899	5.045958	0.189888
O	0.055617	-1.025686	1.957063
N	-0.821119	-3.066880	0.013215
N	-0.489107	-3.669396	1.160058
N	-0.368530	-5.121859	-0.535023
C	-0.019950	-0.785075	0.574652
C	1.346995	-1.091805	-0.066296
C	-1.148599	-1.659585	-0.019315
C	2.451431	-0.133882	0.360224
C	-0.429675	0.680340	0.413195
C	3.819586	-0.567351	-0.151889
C	-0.579519	1.346590	-0.804887
C	-0.680455	1.437164	1.558038
C	4.932870	0.373949	0.283365
C	-0.954881	2.680348	-0.881034
C	-1.051796	2.768743	1.510635
C	-0.737680	-3.948825	-0.988176
C	-1.188483	3.387927	0.282425
C	-0.223084	-4.898821	0.782721
H	1.276950	-1.109518	-1.154434
H	1.629443	-2.107531	0.229337
H	-1.352445	-1.406845	-1.056833
H	-2.061945	-1.492652	0.554922
H	2.236283	0.874469	-0.005872
H	2.474425	-0.065498	1.451046
H	3.797188	-0.628978	-1.244218
H	4.037403	-1.579466	0.202568
H	0.061006	-1.985748	2.093527
H	-0.575182	0.965203	2.522087
H	5.004480	0.423740	1.371074
H	5.902504	0.050882	-0.095817
H	4.758774	1.388244	-0.079293
H	-1.060313	3.157730	-1.844655
H	-1.231202	3.316335	2.425063
H	-0.956969	-3.697789	-2.014576
H	0.081615	-5.657328	1.486354

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	1.739482
Cl2	C19	1.724060
O3	C7	1.405227
O3	H29	0.969727
N4	C9	1.445261
N4	N5	1.337351
N4	C18	1.337001
N5	C20	1.313254
N6	C20	1.344377
N6	C18	1.310583
C7	C9	1.546419
C7	C8	1.540596
C7	C11	1.530158
C8	C10	1.522930
C8	H22	1.094932
C8	H21	1.090534
C9	H24	1.091703
C9	H23	1.087140
C10	C12	1.523812
C10	H25	1.094115
C10	H26	1.093205
C11	C13	1.396448
C11	C14	1.395112
C12	C15	1.521477
C12	H27	1.094295
C12	H28	1.094286
C13	C16	1.387662
C14	C17	1.383201
C14	H30	1.078527
C15	H31	1.091200
C15	H33	1.091157
C15	H32	1.090111
C16	C19	1.381620
C16	H34	1.080544
C17	C19	1.382234
C17	H35	1.080843
C18	H36	1.079168
C20	H37	1.078552

Total SCF energy

	Value	Units
Total Energy	-1703.69435943	Eh
Nuclear Repulsion	1845.15427145	Eh
Electronic Energy	-3548.84863088	Eh
One Electron Energy	-6001.93735631	Eh
Two Electron Energy	2453.08872542	Eh
Potential Energy	-3402.65603726	Eh
Kinetic Energy	1698.96167783	Eh
Virial Ratio	2.00278563
Dispersion correction	-0.019780826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.22375	-25.34507	-0.12133
y	-16.69269	16.83798	0.14530
z	7.33111	-7.50614	-0.17503
μ [Debye]			0.65530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69435943	Eh
Final Single Point Energy	-1703.71414026
Nuclear Repulsion	1845.15427145	Eh
Dispersion correction	-0.019780826	Eh

Report data

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