prochloraz_CONF796_gas

Title:	prochloraz_CONF796_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210760
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_CONF796_gas
Cl	2.541032	-1.889556	1.975588
Cl	0.411808	0.692785	-2.213613
Cl	5.710086	-0.110210	-1.974634
O	0.391245	-0.684821	0.390210
O	-2.486388	0.048174	2.694432
N	-2.380963	-0.538394	0.492906
N	-2.929985	1.642795	1.143111
N	-3.890298	3.621533	1.291982
C	-3.063115	-0.459040	-0.791249
C	-1.676994	-1.770786	0.778405
C	-4.353308	-1.273734	-0.843396
C	-0.354125	-1.843725	0.042277
C	-2.586970	0.323088	1.526199
C	-5.397882	-0.815068	0.163564
C	1.607224	-0.582052	-0.170260
C	-2.350727	2.431556	0.172730
C	-3.834586	2.429281	1.796028
C	2.737191	-1.090646	0.467298
C	1.788324	0.059080	-1.393015
C	-2.960700	3.640355	0.287683
C	4.003374	-0.947845	-0.074055
C	3.042559	0.215930	-1.957381
C	4.141215	-0.295581	-1.287754
H	-3.294324	0.577259	-1.026077
H	-2.374730	-0.793940	-1.570318
H	-2.279961	-2.639024	0.496947
H	-1.506400	-1.841455	1.850259
H	-4.143681	-2.338055	-0.704664
H	-4.750652	-1.181140	-1.857582
H	0.173513	-2.755067	0.344233
H	-0.497459	-1.890373	-1.043118
H	-5.079029	-0.991502	1.191360
H	-5.611439	0.249980	0.057908
H	-6.335470	-1.352461	0.024247
H	-1.547349	2.079750	-0.451692
H	-4.422449	2.056071	2.619696
H	-2.773593	4.530528	-0.291211
H	4.865331	-1.342855	0.443726
H	3.157325	0.725601	-2.902975

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	1.718044
Cl2	C19	1.723299
Cl3	C23	1.722650
O4	C12	1.421159
O4	C15	1.342867
O5	C13	1.204352
N6	C9	1.456256
N6	C10	1.447713
N6	C13	1.360987
N7	C13	1.416348
N7	C16	1.378159
N7	C17	1.364978
N8	C20	1.368621
N8	C17	1.295620
C9	C11	1.526776
C9	H25	1.092236
C9	H24	1.087436
C10	C12	1.515647
C10	H26	1.093904
C10	H27	1.087643
C11	C14	1.521669
C11	H28	1.093604
C11	H29	1.093174
C12	H31	1.095812
C12	H30	1.095501
C14	H33	1.091374
C14	H32	1.090487
C14	H34	1.089620
C15	C18	1.393547
C15	C19	1.392472
C16	C20	1.358851
C16	H35	1.076609
C17	H36	1.078563
C18	C21	1.384440
C19	C22	1.384275
C20	H37	1.078209
C21	C23	1.384743
C21	H38	1.080324
C22	C23	1.384590
C22	H39	1.080317

Total SCF energy

	Value	Units
Total Energy	-2276.63820688	Eh
Nuclear Repulsion	2409.72361342	Eh
Electronic Energy	-4686.36182030	Eh
One Electron Energy	-7917.87656727	Eh
Two Electron Energy	3231.51474697	Eh
Potential Energy	-4547.51939385	Eh
Kinetic Energy	2270.88118697	Eh
Virial Ratio	2.00253515
Dispersion correction	-0.023116795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.78438	46.19442	0.41004
y	-4.79558	3.00416	-1.79142
z	0.57207	-2.22138	-1.64931
μ [Debye]			6.27651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63820688	Eh
Final Single Point Energy	-2276.66132367
Nuclear Repulsion	2409.72361342	Eh
Dispersion correction	-0.023116795	Eh

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