prochloraz_CONF421_gas

Title:	prochloraz_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434972
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF421_gas
Cl	2.373472	-0.004781	2.223778
Cl	0.107386	-0.612559	-2.589482
Cl	5.447067	-0.267444	-2.169216
O	0.160530	-0.306245	0.329940
O	-2.864911	0.985948	-1.077102
N	-2.658516	-0.756680	0.374129
N	-2.330365	1.455152	1.081046
N	-1.514449	3.249138	2.067525
C	-3.179216	-1.673446	-0.638135
C	-1.722649	-1.310671	1.336849
C	-4.694481	-1.602705	-0.777094
C	-0.350827	-1.566126	0.744406
C	-2.622447	0.561693	0.021978
C	-5.431850	-1.921893	0.514290
C	1.377119	-0.324056	-0.244609
C	-2.802529	1.438483	2.375472
C	-1.571102	2.580759	0.958469
C	2.530884	-0.181193	0.522098
C	1.519271	-0.456566	-1.623365
C	-2.287079	2.553919	2.956313
C	3.787698	-0.156337	-0.058077
C	2.765407	-0.436792	-2.227439
C	3.889789	-0.291199	-1.432544
H	-2.700246	-1.495404	-1.602868
H	-2.900221	-2.682613	-0.327224
H	-2.127414	-2.251372	1.714012
H	-1.614102	-0.653347	2.197388
H	-4.984073	-2.314089	-1.554859
H	-4.985089	-0.618847	-1.147980
H	0.294804	-2.016974	1.505850
H	-0.404679	-2.255498	-0.105403
H	-5.187244	-1.208620	1.301871
H	-6.511199	-1.886602	0.369308
H	-5.184404	-2.920137	0.881236
H	-3.479379	0.682681	2.735348
H	-1.078605	2.834339	0.033359
H	-2.439023	2.900592	3.966026
H	4.669264	-0.035953	0.554647
H	2.853414	-0.534767	-3.299752

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	1.718026
Cl2	C19	1.717887
Cl3	C23	1.722894
O4	C15	1.345553
O4	C12	1.421467
O5	C13	1.202813
N6	C10	1.452440
N6	C13	1.365071
N6	C9	1.461597
N7	C16	1.377953
N7	C13	1.416053
N7	C17	1.363267
N8	C17	1.296127
N8	C20	1.367564
C9	H25	1.092210
C9	H24	1.091706
C9	C11	1.523267
C10	C12	1.515962
C10	H27	1.088294
C10	H26	1.091332
C11	H28	1.093092
C11	C14	1.520943
C11	H29	1.090865
C12	H30	1.095400
C12	H31	1.095586
C14	H32	1.090355
C14	H34	1.091957
C14	H33	1.089614
C15	C19	1.392384
C15	C18	1.392632
C16	H35	1.076510
C16	C20	1.359140
C17	H36	1.078279
C18	C21	1.384486
C19	C22	1.384973
C20	H37	1.078327
C21	C23	1.384836
C21	H38	1.080316
C22	H39	1.080370
C22	C23	1.384663

Total SCF energy

	Value	Units
Total Energy	-2276.63821726	Eh
Nuclear Repulsion	2455.40759298	Eh
Electronic Energy	-4732.04581024	Eh
One Electron Energy	-8009.74454048	Eh
Two Electron Energy	3277.69873023	Eh
Potential Energy	-4547.52169864	Eh
Kinetic Energy	2270.88348138	Eh
Virial Ratio	2.00253414
Dispersion correction	-0.023560174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.43069	44.33175	-0.09894
y	-11.95590	9.61198	-2.34392
z	10.65478	-10.32763	0.32715
μ [Debye]			6.02077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63821726	Eh
Final Single Point Energy	-2276.66177744
Nuclear Repulsion	2455.40759298	Eh
Dispersion correction	-0.023560174	Eh

Report data

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