oxpoconazole_CONF78_water

Title:	oxpoconazole_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211815
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_CONF78_water
Cl	-5.534479	0.124088	1.099211
O	3.194549	1.666763	0.470807
O	0.073100	-0.932987	1.241217
N	2.033570	-0.256841	0.316844
N	1.015667	-2.263455	-0.339611
N	0.583249	-3.551026	-2.072446
C	2.024151	1.075360	0.984292
C	3.344900	-0.509651	-0.338393
C	4.138067	0.636455	0.296171
C	0.833964	1.937195	0.577589
C	2.117335	0.951590	2.502425
C	3.981979	-1.840726	0.033570
C	3.301957	-0.329006	-1.852447
C	0.582160	2.050223	-0.918325
C	1.007461	-1.092677	0.482161
C	-0.690367	2.841884	-1.231016
C	-1.922389	2.190289	-0.667885
C	1.086913	-3.557160	0.114425
C	0.691520	-2.321351	-1.657051
C	-2.604231	2.741082	0.412287
C	-2.383972	0.982378	-1.187880
C	0.841049	-4.331425	-0.975924
C	-3.714432	2.115621	0.963335
C	-3.491134	0.342284	-0.654967
C	-4.147919	0.917529	0.422106
H	4.581848	0.327260	1.250529
H	4.939830	0.992197	-0.349858
H	1.007902	2.933424	0.995800
H	-0.055091	1.556187	1.079410
H	2.224296	1.946300	2.936194
H	2.974816	0.353468	2.812655
H	1.224488	0.498641	2.924990
H	3.572661	-2.681186	-0.523498
H	3.892004	-2.049699	1.100143
H	5.046324	-1.792992	-0.202957
H	2.848649	0.620013	-2.137794
H	4.320528	-0.342625	-2.241997
H	2.762817	-1.131088	-2.352113
H	1.426303	2.535487	-1.411899
H	0.491131	1.058444	-1.370270
H	-0.785355	2.934497	-2.315471
H	-0.598150	3.857184	-0.838174
H	1.325880	-3.797770	1.136585
H	0.511837	-1.437810	-2.249434
H	-2.265485	3.676476	0.840770
H	-1.876954	0.528606	-2.031466
H	0.836114	-5.408014	-1.029701
H	-4.228968	2.560793	1.804077
H	-3.836119	-0.591907	-1.076775

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	1.735099
O2	C7	1.408281
O2	C9	1.407927
O3	C15	1.214371
N4	C7	1.490079
N4	C8	1.487560
N4	C15	1.333736
N5	C15	1.430419
N5	C18	1.372916
N5	C19	1.357966
N6	C22	1.370344
N6	C19	1.302450
C7	C11	1.526018
C7	C10	1.524701
C8	C9	1.531452
C8	C13	1.525397
C8	C12	1.521837
C9	H26	1.096970
C9	H27	1.089371
C10	C14	1.521164
C10	H28	1.094361
C10	H29	1.089684
C11	H31	1.090535
C11	H30	1.090433
C11	H32	1.086692
C12	H35	1.091354
C12	H34	1.090570
C12	H33	1.088227
C13	H37	1.090606
C13	H36	1.089747
C13	H38	1.087968
C14	C16	1.530956
C14	H40	1.093694
C14	H39	1.091638
C16	C17	1.503187
C16	H42	1.092549
C16	H41	1.092539
C17	C21	1.393737
C17	C20	1.391062
C18	C22	1.359705
C18	H43	1.076945
C19	H44	1.078818
C20	C23	1.388309
C20	H45	1.083194
C21	C24	1.385469
C21	H46	1.083796
C22	H47	1.077943
C23	C25	1.384292
C23	H48	1.081560
C24	C25	1.386492
C24	H49	1.081503

Solvation input


CPCM Dielectric	-0.03816023Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51092782	Eh
Nuclear Repulsion	2475.12557202	Eh
Electronic Energy	-3988.63649984	Eh
One Electron Energy	-6987.91654187	Eh
Two Electron Energy	2999.28004203	Eh
Potential Energy	-3021.68479740	Eh
Kinetic Energy	1508.17386958	Eh
Virial Ratio	2.00353876
Dispersion correction	-0.030806585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.10600	-32.82522	3.28078
y	6.75231	-5.46158	1.29073
z	-4.59071	4.74396	0.15324
μ [Debye]			8.96969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51092782	Eh
Final Single Point Energy	-1513.5417344
CPCM Dielectric	-0.03816023	Eh
Nuclear Repulsion	2475.12557202	Eh
Dispersion correction	-0.030806585	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License