hexaconazole_CONF16_gas

Title:	hexaconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437231
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_CONF16_gas
Cl	-0.354811	0.625586	-2.350889
Cl	-1.945106	5.038397	0.132898
O	0.160062	-0.887121	1.966119
N	-0.598584	-3.007203	0.054799
N	-0.215093	-3.574692	1.203580
N	-0.000973	-5.027914	-0.481864
C	0.056240	-0.671642	0.581383
C	1.433635	-0.901907	-0.069686
C	-1.019674	-1.625479	0.012002
C	2.479047	0.131290	0.332453
C	-0.448168	0.761958	0.404221
C	3.872270	-0.182644	-0.207968
C	-0.654615	1.398622	-0.821402
C	-0.732130	1.519121	1.540991
C	4.489033	-1.455652	0.357016
C	-1.114041	2.704849	-0.912326
C	-1.187054	2.823903	1.478867
C	-0.457512	-3.888423	-0.940766
C	-1.377377	3.414283	0.243616
C	0.137161	-4.784469	0.833066
H	1.355059	-0.935213	-1.157227
H	1.770874	-1.896543	0.234988
H	-1.252891	-1.399020	-1.025338
H	-1.934553	-1.512672	0.596784
H	2.177054	1.117811	-0.029066
H	2.519827	0.203907	1.422605
H	4.528698	0.660690	0.020803
H	3.835447	-0.244252	-1.300041
H	0.234074	-1.842359	2.115112
H	-0.585778	1.069891	2.510516
H	4.508861	-1.431694	1.448122
H	3.940783	-2.349825	0.058729
H	5.515734	-1.581803	0.012959
H	-1.261144	3.159509	-1.881455
H	-1.389493	3.373215	2.387428
H	-0.701471	-3.661540	-1.967227
H	0.500987	-5.513215	1.540072

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	1.739769
Cl2	C19	1.724042
O3	C7	1.405242
O3	H29	0.969617
N4	C9	1.445098
N4	N5	1.337463
N4	C18	1.337011
N5	C20	1.313364
N6	C20	1.344391
N6	C18	1.310518
C7	C8	1.540821
C7	C9	1.546477
C7	C11	1.530040
C8	C10	1.523843
C8	H21	1.090884
C8	H22	1.093553
C9	H24	1.091650
C9	H23	1.087082
C10	H26	1.093329
C10	C12	1.526984
C10	H25	1.093215
C11	C14	1.395054
C11	C13	1.396465
C12	H27	1.092907
C12	H28	1.094429
C12	C15	1.523205
C13	C16	1.387649
C14	H30	1.078520
C14	C17	1.383211
C15	H31	1.091549
C15	H32	1.090458
C15	H33	1.090140
C16	C19	1.381609
C16	H34	1.080540
C17	C19	1.382250
C17	H35	1.080837
C18	H36	1.079173
C20	H37	1.078563

Total SCF energy

	Value	Units
Total Energy	-1703.69309611	Eh
Nuclear Repulsion	1853.46145321	Eh
Electronic Energy	-3557.15454932	Eh
One Electron Energy	-6018.55939876	Eh
Two Electron Energy	2461.40484944	Eh
Potential Energy	-3402.65356405	Eh
Kinetic Energy	1698.96046794	Eh
Virial Ratio	2.00278560
Dispersion correction	-0.020245474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.40557	-25.51851	-0.11295
y	-19.75782	19.92256	0.16475
z	7.57405	-7.74477	-0.17072
μ [Debye]			0.66789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69309611	Eh
Final Single Point Energy	-1703.71334158
Nuclear Repulsion	1853.46145321	Eh
Dispersion correction	-0.020245474	Eh

Report data

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