propiconazole_RS_CONF235_gas

Title:	propiconazole_RS_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207043
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF235_gas
Cl	1.110709	-0.425671	-2.441269
Cl	5.642111	-0.565093	0.351621
O	-1.019185	-0.533493	-0.434996
O	-0.809409	0.479080	1.536712
N	-2.009926	2.110586	-0.453155
N	-2.614911	2.805042	0.515029
N	-4.114733	2.090017	-0.991922
C	-0.316941	0.464400	0.237675
C	-1.567612	-1.451521	0.502287
C	-1.163920	-0.848184	1.854966
C	-3.068690	-1.559498	0.288701
C	-0.605418	1.824620	-0.407413
C	1.188167	0.193550	0.223761
C	-3.734396	-2.654954	1.118388
C	1.887877	-0.214087	-0.910832
C	1.924786	0.390927	1.388128
C	-3.314107	-4.070370	0.740915
C	3.254606	-0.449478	-0.876619
C	3.288493	0.164594	1.447145
C	-2.921554	1.684885	-1.340839
C	3.945491	-0.265040	0.307497
C	-3.871631	2.771549	0.149093
H	-1.090144	-2.425735	0.356585
H	-1.980399	-0.819438	2.577331
H	-0.322884	-1.388565	2.304650
H	-3.256976	-1.749412	-0.771873
H	-3.528298	-0.592618	0.513935
H	-0.201398	1.841326	-1.419355
H	-0.115678	2.612097	0.163256
H	-4.815215	-2.560990	0.994970
H	-3.549820	-2.489089	2.184670
H	1.413986	0.731696	2.278169
H	-2.258135	-4.259070	0.937611
H	-3.880750	-4.810506	1.305551
H	-3.488107	-4.262619	-0.318952
H	3.770954	-0.772344	-1.769333
H	3.831599	0.321260	2.368245
H	-2.669306	1.094708	-2.207565
H	-4.643701	3.260073	0.722631

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	1.729449
Cl2	C21	1.723513
O3	C9	1.421987
O3	C8	1.393350
O4	C10	1.410175
O4	C8	1.389330
N5	C12	1.434054
N5	C20	1.341741
N5	N6	1.336284
N6	C22	1.309342
N7	C22	1.351111
N7	C20	1.307498
C8	C12	1.532826
C8	C13	1.529347
C9	C10	1.535162
C9	C11	1.520037
C9	H23	1.094668
C10	H25	1.096161
C10	H24	1.090539
C11	C14	1.526948
C11	H27	1.093996
C11	H26	1.093772
C12	H28	1.089742
C12	H29	1.088866
C13	C15	1.393938
C13	C16	1.391875
C14	C17	1.523985
C14	H31	1.094777
C14	H30	1.091893
C15	C18	1.387273
C16	C19	1.383621
C16	H32	1.081302
C17	H35	1.091125
C17	H33	1.090584
C17	H34	1.089816
C18	C21	1.383282
C18	H36	1.080646
C19	C21	1.383846
C19	H37	1.080710
C20	H38	1.078495
C22	H39	1.078746

Total SCF energy

	Value	Units
Total Energy	-1817.01695927	Eh
Nuclear Repulsion	2164.67214348	Eh
Electronic Energy	-3981.68910275	Eh
One Electron Energy	-6794.44945216	Eh
Two Electron Energy	2812.76034941	Eh
Potential Energy	-3628.93872495	Eh
Kinetic Energy	1811.92176568	Eh
Virial Ratio	2.00281204
Dispersion correction	-0.022081226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.25884	34.87478	0.61594
y	-13.79723	12.83921	-0.95802
z	12.50012	-11.96922	0.53090
μ [Debye]			3.19402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01695927	Eh
Final Single Point Energy	-1817.03904049
Nuclear Repulsion	2164.67214348	Eh
Dispersion correction	-0.022081226	Eh

Report data

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