propiconazole_RR_CONF215_gas

Title:	propiconazole_RR_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207390
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF215_gas
Cl	0.637796	-1.298873	2.306268
Cl	1.335970	-5.397327	-1.025333
O	-0.711498	0.722418	0.660700
O	-0.079532	1.079341	-1.462942
N	1.373973	2.638088	0.371169
N	1.053379	3.139262	1.567714
N	0.981486	4.744129	0.002427
C	0.319731	0.509880	-0.248861
C	-1.766941	1.453811	0.055200
C	-1.481391	1.244399	-1.427233
C	-3.091577	0.920886	0.571453
C	1.604405	1.233061	0.185792
C	0.580704	-0.984925	-0.408056
C	-4.307493	1.771080	0.213909
C	0.721749	-1.854103	0.673062
C	0.706297	-1.526493	-1.683096
C	-4.692550	1.776641	-1.260296
C	0.953489	-3.209069	0.488403
C	0.937461	-2.875272	-1.891806
C	1.318703	3.609873	-0.553326
C	1.054530	-3.712017	-0.796494
C	0.830019	4.401857	1.300247
H	-1.671933	2.517133	0.317192
H	-1.997534	0.356484	-1.814629
H	-1.739619	2.100075	-2.049786
H	-3.015992	0.863813	1.659535
H	-3.230755	-0.106149	0.218224
H	2.372294	1.088871	-0.576116
H	1.977499	0.827438	1.123434
H	-4.147929	2.797905	0.555908
H	-5.155094	1.397366	0.792457
H	0.615256	-0.875869	-2.541224
H	-4.810016	0.761881	-1.644526
H	-5.640236	2.293375	-1.410760
H	-3.956997	2.285061	-1.883943
H	1.053117	-3.862210	1.343535
H	1.023386	-3.267586	-2.895145
H	1.535184	3.444807	-1.596931
H	0.554877	5.105478	2.070246

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	C15	1.727047
Cl2	C21	1.723904
O3	C9	1.419692
O3	C8	1.391369
O4	C10	1.411994
O4	C8	1.399175
N5	C12	1.435815
N5	C20	1.342428
N5	N6	1.336292
N6	C22	1.309799
N7	C22	1.350714
N7	C20	1.307331
C8	C12	1.536978
C8	C13	1.525743
C9	C10	1.524139
C9	C11	1.518284
C9	H23	1.099236
C10	H24	1.097667
C10	H25	1.089236
C11	C14	1.526145
C11	H27	1.094962
C11	H26	1.092196
C12	H28	1.091306
C12	H29	1.087613
C13	C15	1.394339
C13	C16	1.390970
C14	C17	1.523673
C14	H30	1.093981
C14	H31	1.092157
C15	C18	1.386988
C16	C19	1.384269
C16	H32	1.080733
C17	H33	1.091407
C17	H35	1.090167
C17	H34	1.089845
C18	C21	1.383520
C18	H36	1.080634
C19	C21	1.383313
C19	H37	1.080732
C20	H38	1.078528
C22	H39	1.078742

Total SCF energy

	Value	Units
Total Energy	-1817.01666056	Eh
Nuclear Repulsion	2163.45403539	Eh
Electronic Energy	-3980.47069595	Eh
One Electron Energy	-6792.10646604	Eh
Two Electron Energy	2811.63577009	Eh
Potential Energy	-3628.93325700	Eh
Kinetic Energy	1811.91659644	Eh
Virial Ratio	2.00281473
Dispersion correction	-0.021821484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.36360	26.72584	-0.63776
y	26.10026	-26.67271	-0.57245
z	-9.30233	8.35409	-0.94824
μ [Debye]			3.24873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01666056	Eh
Nuclear Repulsion	2163.45403539	Eh
Dispersion correction	-0.021821484	Eh

Report data

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