prochloraz_CONF235_gas

Title:	prochloraz_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210821
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_CONF235_gas
Cl	2.188191	-3.492393	-0.002071
Cl	0.486045	1.575767	-0.386757
Cl	5.578718	0.365489	-1.563942
O	0.236442	-1.305918	0.131751
O	-1.818421	0.955183	2.842281
N	-2.340297	-0.399715	1.107496
N	-2.977948	1.873757	1.122641
N	-3.562623	3.377296	-0.385687
C	-3.305280	-0.801977	0.092510
C	-1.537932	-1.453563	1.707963
C	-2.697403	-1.146190	-1.261255
C	-0.048441	-1.262039	1.528394
C	-2.334828	0.785958	1.763509
C	-3.781997	-1.415732	-2.293402
C	1.470302	-0.917725	-0.228486
C	-3.563549	2.914587	1.808548
C	-2.997084	2.228023	-0.201560
C	2.507868	-1.838631	-0.351933
C	1.748344	0.415707	-0.521429
C	-3.930334	3.812661	0.859468
C	3.772926	-1.459414	-0.767248
C	3.005457	0.823022	-0.934950
C	4.008401	-0.124501	-1.050157
H	-3.850652	-1.672840	0.473225
H	-4.054171	-0.019729	-0.021192
H	-1.833130	-2.398716	1.250999
H	-1.745527	-1.535659	2.777324
H	-2.047917	-2.018278	-1.167705
H	-2.046574	-0.335680	-1.595408
H	0.278610	-0.314705	1.962970
H	0.477764	-2.070412	2.047222
H	-4.405971	-0.535584	-2.457120
H	-3.349306	-1.694347	-3.253231
H	-4.438484	-2.230716	-1.983286
H	-3.658938	2.909692	2.879666
H	-2.552667	1.619138	-0.972042
H	-4.437873	4.753036	1.001217
H	4.559636	-2.193657	-0.862532
H	3.195359	1.862545	-1.159701

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	1.720327
Cl2	C19	1.719673
Cl3	C23	1.723357
O4	C12	1.426077
O4	C15	1.342712
O5	C13	1.207917
N6	C9	1.457122
N6	C10	1.454285
N6	C13	1.355066
N7	C13	1.416906
N7	C16	1.377216
N7	C17	1.370904
N8	C20	1.369367
N8	C17	1.294050
C9	C11	1.523377
C9	H24	1.095800
C9	H25	1.088888
C10	C12	1.512452
C10	H27	1.092414
C10	H26	1.090538
C11	C14	1.521290
C11	H29	1.091862
C11	H28	1.091385
C12	H31	1.095236
C12	H30	1.092365
C14	H34	1.091488
C14	H32	1.091241
C14	H33	1.089091
C15	C19	1.393257
C15	C18	1.392785
C16	C20	1.357137
C16	H35	1.075368
C17	H36	1.077910
C18	C21	1.384436
C19	C22	1.384644
C20	H37	1.077958
C21	C23	1.384731
C21	H38	1.080326
C22	C23	1.384547
C22	H39	1.080363

Total SCF energy

	Value	Units
Total Energy	-2276.64198796	Eh
Nuclear Repulsion	2435.54115555	Eh
Electronic Energy	-4712.18314351	Eh
One Electron Energy	-7969.81546801	Eh
Two Electron Energy	3257.63232450	Eh
Potential Energy	-4547.51620738	Eh
Kinetic Energy	2270.87421942	Eh
Virial Ratio	2.00253989
Dispersion correction	-0.023308175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.80908	39.74659	-0.06249
y	-3.64795	2.15561	-1.49234
z	1.51887	-1.42959	0.08929
μ [Debye]			3.80333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64198796	Eh
Final Single Point Energy	-2276.66529613
Nuclear Repulsion	2435.54115555	Eh
Dispersion correction	-0.023308175	Eh

Report data

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