oxpoconazole_CONF93_gas

Title:	oxpoconazole_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212217
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF93_gas
Cl	-5.131179	-0.635664	-0.942347
O	3.364446	1.199586	1.111943
O	2.084355	-2.143174	-1.499694
N	2.275249	-0.273957	-0.224838
N	0.559772	-1.857909	0.154357
N	-1.543796	-2.059260	0.783071
C	2.224613	0.371520	1.122341
C	3.453049	0.205057	-0.983377
C	3.739352	1.485701	-0.207552
C	0.970487	1.218025	1.371158
C	2.415722	-0.623228	2.261728
C	4.649440	-0.743050	-0.867388
C	3.129486	0.516305	-2.437674
C	0.703665	2.348199	0.385891
C	1.704054	-1.444744	-0.594128
C	-0.641703	3.045205	0.628656
C	-1.813008	2.180419	0.259595
C	0.453164	-3.075841	0.784538
C	-0.689207	-1.306451	0.160772
C	-2.177642	2.029883	-1.076436
C	-2.514574	1.451556	1.213820
C	-0.843022	-3.160504	1.186095
C	-3.199551	1.173899	-1.453087
C	-3.531816	0.581140	0.854996
C	-3.869418	0.447249	-0.480437
H	4.799379	1.744404	-0.219402
H	3.181276	2.332676	-0.624447
H	1.086938	1.648799	2.370732
H	0.104382	0.560005	1.437868
H	2.654967	-0.075234	3.172836
H	3.242168	-1.302899	2.053560
H	1.519670	-1.208667	2.454245
H	4.451797	-1.708673	-1.323688
H	4.930664	-0.898332	0.174970
H	5.508803	-0.304068	-1.376976
H	2.232279	1.131961	-2.516322
H	3.955809	1.075068	-2.881016
H	2.983541	-0.383792	-3.028786
H	1.493716	3.097331	0.467417
H	0.725638	1.973887	-0.642642
H	-0.669085	3.966368	0.041477
H	-0.712011	3.349638	1.676384
H	1.293046	-3.739880	0.893139
H	-0.911301	-0.373838	-0.335107
H	-1.653223	2.590219	-1.842073
H	-2.252691	1.546916	2.260749
H	-1.312058	-3.957258	1.740655
H	-3.471373	1.067885	-2.494319
H	-4.041857	-0.004473	1.605761

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	C25	1.725718
O2	C7	1.408908
O2	C9	1.401244
O3	C15	1.205190
N4	C7	1.494689
N4	C8	1.480557
N4	C15	1.354024
N5	C15	1.428396
N5	C18	1.375446
N5	C19	1.365319
N6	C22	1.366108
N6	C19	1.297806
C7	C10	1.533399
C7	C11	1.524549
C8	C12	1.530919
C8	C9	1.524442
C8	C13	1.522021
C9	H27	1.096639
C9	H26	1.091203
C10	C14	1.522905
C10	H28	1.094658
C10	H29	1.089761
C11	H31	1.090092
C11	H30	1.089795
C11	H32	1.087525
C12	H35	1.091279
C12	H34	1.090738
C12	H33	1.086140
C13	H37	1.091594
C13	H36	1.090962
C13	H38	1.086687
C14	C16	1.534525
C14	H40	1.094748
C14	H39	1.091799
C16	C17	1.502004
C16	H42	1.093324
C16	H41	1.092735
C17	C20	1.393053
C17	C21	1.390677
C18	C22	1.359601
C18	H43	1.076171
C19	H44	1.079346
C20	C23	1.385234
C20	H45	1.084063
C21	C24	1.386059
C21	H46	1.083391
C22	H47	1.078123
C23	C25	1.386647
C23	H48	1.081337
C24	C25	1.383938
C24	H49	1.080154

Total SCF energy

	Value	Units
Total Energy	-1513.49049740	Eh
Nuclear Repulsion	2523.87679392	Eh
Electronic Energy	-4037.36729132	Eh
One Electron Energy	-7085.00098776	Eh
Two Electron Energy	3047.63369644	Eh
Potential Energy	-3021.68451992	Eh
Kinetic Energy	1508.19402252	Eh
Virial Ratio	2.00351180
Dispersion correction	-0.032654649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.15407	-32.58957	1.56450
y	12.40755	-11.11145	1.29610
z	4.19509	-3.77931	0.41578
μ [Debye]			5.27104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4904974	Eh
Final Single Point Energy	-1513.52315205
Nuclear Repulsion	2523.87679392	Eh
Dispersion correction	-0.032654649	Eh

Report data

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