hexaconazole_CONF5_gas

Title:	hexaconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437227
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_CONF5_gas
Cl	0.228261	0.033917	-2.521843
Cl	-2.177595	3.782702	0.365422
O	1.336461	-1.701856	1.619386
N	-0.902867	-2.589431	-0.104164
N	-1.234139	-2.811386	1.172444
N	-3.075475	-2.552396	-0.068906
C	1.159257	-1.290769	0.289131
C	2.569431	-1.079447	-0.283367
C	0.480960	-2.447028	-0.479746
C	3.437099	-0.051263	0.446116
C	0.302612	-0.017378	0.235574
C	3.256583	1.397889	0.002017
C	-0.145000	0.617307	-0.923828
C	-0.053767	0.593569	1.436895
C	4.241039	2.330779	0.693227
C	-0.904784	1.777012	-0.893731
C	-0.805720	1.752634	1.499420
C	-2.014991	-2.425358	-0.828406
C	-1.233838	2.341064	0.324227
C	-2.546791	-2.782075	1.145621
H	2.506484	-0.820336	-1.341812
H	3.064938	-2.053706	-0.235868
H	1.012365	-3.370540	-0.242250
H	0.521520	-2.310478	-1.555860
H	3.288336	-0.134792	1.525175
H	4.482381	-0.325421	0.275508
H	2.240378	1.741311	0.201009
H	3.390488	1.462630	-1.082289
H	0.516913	-2.125716	1.921656
H	0.290580	0.154615	2.360974
H	4.112777	3.361992	0.364324
H	4.107420	2.312325	1.776116
H	5.273875	2.044319	0.486631
H	-1.232296	2.234333	-1.816389
H	-1.054359	2.190685	2.455730
H	-2.002279	-2.216751	-1.887011
H	-3.138726	-2.933903	2.034429

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	1.741643
Cl2	C19	1.723570
O3	C7	1.403557
O3	H29	0.970919
N4	C9	1.440943
N4	C18	1.337261
N4	N5	1.337435
N5	C20	1.313253
N6	C20	1.344372
N6	C18	1.310574
C7	C9	1.545378
C7	C8	1.536555
C7	C11	1.535654
C8	H22	1.094058
C8	H21	1.091516
C8	C10	1.530410
C9	H24	1.085501
C9	H23	1.091636
C10	H25	1.092463
C10	C12	1.526385
C10	H26	1.094022
C11	C13	1.395491
C11	C14	1.394071
C12	H28	1.094459
C12	H27	1.090967
C12	C15	1.522238
C13	C16	1.386756
C14	H30	1.079434
C14	C17	1.383031
C15	H33	1.091555
C15	H32	1.091258
C15	H31	1.089967
C16	C19	1.381974
C16	H34	1.080604
C17	H35	1.080851
C17	C19	1.382249
C18	H36	1.079038
C20	H37	1.078619

Total SCF energy

	Value	Units
Total Energy	-1703.69197669	Eh
Nuclear Repulsion	1920.64169297	Eh
Electronic Energy	-3624.33366966	Eh
One Electron Energy	-6152.98754293	Eh
Two Electron Energy	2528.65387327	Eh
Potential Energy	-3402.65957713	Eh
Kinetic Energy	1698.96760044	Eh
Virial Ratio	2.00278073
Dispersion correction	-0.022327822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.30179	-27.63486	0.66693
y	-6.12259	5.91971	-0.20288
z	7.80928	-8.16159	-0.35231
μ [Debye]			1.98533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69197669	Eh
Final Single Point Energy	-1703.71430451
Nuclear Repulsion	1920.64169297	Eh
Dispersion correction	-0.022327822	Eh

Report data

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