prochloraz_CONF425_gas

Title:	prochloraz_CONF425_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434970
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_CONF425_gas
Cl	1.272570	1.667073	-2.098281
Cl	1.068010	-2.322421	1.463410
Cl	5.817241	-0.612340	-0.366245
O	-0.015284	-0.231855	-0.298803
O	-2.368615	0.040258	2.316333
N	-2.737122	-0.680893	0.189091
N	-2.359854	1.588934	0.652582
N	-1.587596	3.647543	0.504810
C	-3.030227	-2.022488	0.689937
C	-2.183731	-0.589562	-1.150557
C	-4.449160	-2.153088	1.227697
C	-0.737432	-1.041244	-1.216540
C	-2.468038	0.261545	1.138357
C	-5.513145	-1.858880	0.181131
C	1.324143	-0.344630	-0.330834
C	-3.166154	2.244556	-0.251417
C	-1.436601	2.495610	1.079946
C	2.085625	0.500884	-1.133851
C	1.991222	-1.280115	0.454450
C	-2.669342	3.508316	-0.319392
C	3.468176	0.432468	-1.149954
C	3.373172	-1.369535	0.455769
C	4.097106	-0.510998	-0.354596
H	-2.904271	-2.712432	-0.147216
H	-2.303316	-2.312642	1.450987
H	-2.250342	0.428890	-1.526791
H	-2.782594	-1.209243	-1.820163
H	-4.575447	-1.501075	2.093212
H	-4.567097	-3.173951	1.600045
H	-0.632967	-2.099237	-0.952935
H	-0.364063	-0.907536	-2.237494
H	-5.430782	-2.533644	-0.673480
H	-6.514726	-1.976594	0.593662
H	-5.434226	-0.837540	-0.192954
H	-4.020262	1.777155	-0.710848
H	-0.676240	2.234202	1.798483
H	-3.039561	4.330812	-0.910401
H	4.041094	1.103051	-1.773760
H	3.872524	-2.098214	1.077641

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	1.717900
Cl2	C19	1.719512
Cl3	C23	1.723157
O4	C15	1.344548
O4	C12	1.420862
O5	C13	1.202697
N6	C13	1.364442
N6	C9	1.461723
N6	C10	1.452322
N7	C13	1.417619
N7	C16	1.377379
N7	C17	1.362754
N8	C17	1.296353
N8	C20	1.367065
C9	C11	1.523028
C9	H25	1.091690
C9	H24	1.092114
C10	H26	1.087765
C10	C12	1.516625
C10	H27	1.091336
C11	H28	1.090956
C11	H29	1.093029
C11	C14	1.521158
C12	H30	1.095331
C12	H31	1.095276
C14	H32	1.091994
C14	H33	1.089588
C14	H34	1.090552
C15	C18	1.392690
C15	C19	1.391689
C16	H35	1.076588
C16	C20	1.359607
C17	H36	1.078322
C18	C21	1.384336
C19	C22	1.384841
C20	H37	1.078357
C21	C23	1.385018
C21	H38	1.080301
C22	C23	1.384867
C22	H39	1.080301

Total SCF energy

	Value	Units
Total Energy	-2276.63798280	Eh
Nuclear Repulsion	2458.00022179	Eh
Electronic Energy	-4734.63820459	Eh
One Electron Energy	-8014.93826289	Eh
Two Electron Energy	3280.30005829	Eh
Potential Energy	-4547.52168402	Eh
Kinetic Energy	2270.88370122	Eh
Virial Ratio	2.00253394
Dispersion correction	-0.023733832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.50556	46.07555	-0.43001
y	-8.57015	6.80632	-1.76383
z	-0.95710	-0.54912	-1.50621
μ [Debye]			5.99599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6379828	Eh
Final Single Point Energy	-2276.66171664
Nuclear Repulsion	2458.00022179	Eh
Dispersion correction	-0.023733832	Eh

Report data

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