prochloraz_CONF681_gas

Title:	prochloraz_CONF681_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210771
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF681_gas
Cl	2.559181	-1.628653	2.249966
Cl	0.354748	-0.047684	-2.370734
Cl	5.661824	-0.782313	-2.047130
O	0.369732	-0.885607	0.441117
O	-4.563124	0.895406	-0.239044
N	-2.504005	0.178982	0.402204
N	-3.245849	2.362920	0.884460
N	-2.295626	4.306372	1.325737
C	-2.721533	-1.084241	-0.302752
C	-1.521928	0.171098	1.474288
C	-3.593567	-2.079582	0.453504
C	-0.075477	0.325113	1.047047
C	-3.506357	1.091661	0.305505
C	-3.739713	-3.378098	-0.326752
C	1.590693	-0.834738	-0.122373
C	-4.200571	3.136186	1.502835
C	-2.122632	3.138793	0.793598
C	2.731680	-1.170460	0.601698
C	1.749789	-0.467775	-1.456618
C	-3.585419	4.314587	1.783022
C	3.988349	-1.163155	0.020765
C	2.994881	-0.451761	-2.061659
C	4.105194	-0.798134	-1.309973
H	-3.172129	-0.861317	-1.269548
H	-1.745732	-1.520531	-0.505807
H	-1.617205	-0.764147	2.034415
H	-1.743987	0.965917	2.184340
H	-4.576268	-1.642103	0.633907
H	-3.156799	-2.294739	1.433271
H	0.042916	1.159786	0.350518
H	0.529207	0.539975	1.935033
H	-2.771782	-3.849088	-0.505429
H	-4.359150	-4.094368	0.211711
H	-4.207512	-3.205653	-1.297009
H	-5.198592	2.776769	1.681222
H	-1.232455	2.808168	0.283294
H	-4.000625	5.172986	2.285637
H	4.859133	-1.433549	0.600214
H	3.094064	-0.170213	-3.099924

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	C18	1.719443
Cl2	C19	1.719949
Cl3	C23	1.722425
O4	C12	1.425204
O4	C15	1.345680
O5	C13	1.204909
N6	C9	1.462879
N6	C10	1.453926
N6	C13	1.359060
N7	C13	1.420969
N7	C16	1.375435
N7	C17	1.368156
N8	C20	1.368482
N8	C17	1.294735
C9	C11	1.524162
C9	H24	1.089691
C9	H25	1.088011
C10	C12	1.516073
C10	H26	1.094305
C10	H27	1.088679
C11	C14	1.521940
C11	H29	1.094076
C11	H28	1.090704
C12	H31	1.095595
C12	H30	1.093549
C14	H32	1.091168
C14	H34	1.090858
C14	H33	1.089352
C15	C19	1.392905
C15	C18	1.392422
C16	C20	1.358509
C16	H35	1.075662
C17	H36	1.078025
C18	C21	1.384469
C19	C22	1.384408
C20	H37	1.077899
C21	C23	1.384831
C21	H38	1.080342
C22	C23	1.384847
C22	H39	1.080324

Total SCF energy

	Value	Units
Total Energy	-2276.63978744	Eh
Nuclear Repulsion	2368.31638342	Eh
Electronic Energy	-4644.95617086	Eh
One Electron Energy	-7834.84519122	Eh
Two Electron Energy	3189.88902036	Eh
Potential Energy	-4547.50653828	Eh
Kinetic Energy	2270.86675084	Eh
Virial Ratio	2.00254222
Dispersion correction	-0.021444314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.05893	39.77920	0.72026
y	-3.01320	1.92120	-1.09199
z	9.48722	-9.03137	0.45585
μ [Debye]			3.52113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63978744	Eh
Final Single Point Energy	-2276.66123176
Nuclear Repulsion	2368.31638342	Eh
Dispersion correction	-0.021444314	Eh

Report data

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