oxpoconazole_CONF145_gas

Title:	oxpoconazole_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212404
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_CONF145_gas
Cl	-5.962668	1.826095	-2.016241
O	2.817462	1.663098	0.060196
O	1.989307	-1.664824	2.338919
N	2.320893	-0.502561	0.416750
N	1.661227	-2.759587	0.380099
N	1.661250	-4.891452	-0.181619
C	2.522509	0.793202	1.122187
C	2.811163	-0.415648	-0.981044
C	3.543434	0.930341	-0.882623
C	1.254367	1.294886	1.807650
C	3.695364	0.754782	2.103088
C	3.789546	-1.518689	-1.364474
C	1.692796	-0.301392	-2.015617
C	0.020830	1.350334	0.919736
C	2.007223	-1.600266	1.133934
C	-1.201786	1.889796	1.664256
C	-2.418875	1.895294	0.784480
C	0.586565	-2.942920	-0.457775
C	2.250383	-3.979550	0.528359
C	-3.235258	0.772628	0.690011
C	-2.727417	2.996526	-0.007192
C	0.614349	-4.262277	-0.792086
C	-4.324705	0.741566	-0.165733
C	-3.812745	2.985379	-0.868963
C	-4.606168	1.852444	-0.944318
H	4.588731	0.785854	-0.576149
H	3.543143	1.471257	-1.829340
H	1.477194	2.296029	2.190010
H	1.058485	0.673921	2.683118
H	3.907173	1.771282	2.435481
H	4.600413	0.359408	1.640001
H	3.475478	0.146611	2.974860
H	3.298618	-2.464463	-1.585410
H	4.532886	-1.685882	-0.583693
H	4.324170	-1.220763	-2.268377
H	1.164023	-1.240351	-2.154472
H	0.973846	0.471076	-1.745331
H	2.121982	-0.035374	-2.982855
H	0.210773	1.976804	0.045262
H	-0.218119	0.353093	0.539901
H	-0.995216	2.901591	2.023873
H	-1.386847	1.279745	2.552737
H	-0.110570	-2.155950	-0.685799
H	3.114420	-4.121953	1.158662
H	-3.021417	-0.097334	1.300016
H	-2.110626	3.885694	0.049419
H	-0.072950	-4.795131	-1.429393
H	-4.951885	-0.137304	-0.224434
H	-4.041288	3.851153	-1.475053

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	1.729105
O2	C7	1.404116
O2	C9	1.397453
O3	C15	1.206846
N4	C7	1.489057
N4	C8	1.483828
N4	C15	1.348220
N5	C15	1.425484
N5	C18	1.374970
N5	C19	1.362863
N6	C22	1.365479
N6	C19	1.297194
C7	C11	1.529455
C7	C10	1.526345
C8	C9	1.535446
C8	C13	1.527789
C8	C12	1.523467
C9	H26	1.098840
C9	H27	1.090350
C10	C14	1.520881
C10	H28	1.094595
C10	H29	1.091060
C11	H31	1.090818
C11	H30	1.090239
C11	H32	1.085453
C12	H35	1.091615
C12	H34	1.090929
C12	H33	1.088261
C13	H38	1.091107
C13	H37	1.089335
C13	H36	1.086520
C14	C16	1.529745
C14	H40	1.093554
C14	H39	1.092359
C16	C17	1.501780
C16	H42	1.093530
C16	H41	1.093492
C17	C20	1.391325
C17	C21	1.390919
C18	C22	1.361337
C18	H43	1.075785
C19	H44	1.078944
C20	C23	1.385697
C20	H45	1.083821
C21	C24	1.385897
C21	H46	1.083631
C22	H47	1.078181
C23	C25	1.385448
C23	H48	1.081302
C24	C25	1.385186
C24	H49	1.081269

Total SCF energy

	Value	Units
Total Energy	-1513.49423742	Eh
Nuclear Repulsion	2393.60464983	Eh
Electronic Energy	-3907.09888725	Eh
One Electron Energy	-6823.76606539	Eh
Two Electron Energy	2916.66717815	Eh
Potential Energy	-3021.69629402	Eh
Kinetic Energy	1508.20205660	Eh
Virial Ratio	2.00350893
Dispersion correction	-0.028601397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.02356	-30.92200	1.10156
y	1.87968	-0.51587	1.36382
z	4.38385	-4.86665	-0.48281
μ [Debye]			4.62198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49423742	Eh
Final Single Point Energy	-1513.52283881
Nuclear Repulsion	2393.60464983	Eh
Dispersion correction	-0.028601397	Eh

Report data

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