oxpoconazole_CONF26_water

Title:	oxpoconazole_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211900
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_CONF26_water
Cl	-4.019156	1.458044	-2.912410
O	1.871318	1.470074	-0.190326
O	1.576721	-1.667734	2.480500
N	1.665808	-0.674659	0.437839
N	1.600019	-3.005927	0.647416
N	2.370411	-4.849981	-0.275540
C	1.780868	0.708543	0.988993
C	1.274489	-0.623558	-1.000574
C	0.994767	0.879573	-1.118421
C	0.515831	1.074765	1.783081
C	3.054906	0.933834	1.777083
C	2.417698	-1.000760	-1.935992
C	0.007971	-1.399798	-1.332430
C	0.321495	2.575025	1.998749
C	1.604349	-1.719311	1.266486
C	-1.158688	2.940463	2.173790
C	-1.947801	2.615904	0.936029
C	0.609413	-3.947583	0.783177
C	2.641320	-3.610403	0.017827
C	-2.767212	1.492234	0.872992
C	-1.799750	3.384107	-0.217601
C	1.097910	-5.066786	0.186633
C	-3.408594	1.127465	-0.302696
C	-2.436086	3.041342	-1.400362
C	-3.232091	1.906649	-1.433287
H	1.215132	1.263415	-2.113524
H	-0.053885	1.109710	-0.890983
H	0.537033	0.568154	2.746585
H	-0.348647	0.664653	1.255741
H	3.932765	0.625464	1.209725
H	3.043274	0.396546	2.721607
H	3.156930	1.995097	2.006599
H	2.132942	-0.768396	-2.962658
H	2.647449	-2.063562	-1.906135
H	3.326554	-0.444447	-1.706032
H	-0.378631	-1.040080	-2.287564
H	0.174471	-2.469534	-1.442977
H	-0.770979	-1.239551	-0.584533
H	0.876445	2.906969	2.878821
H	0.714970	3.144409	1.154753
H	-1.234331	4.006823	2.397401
H	-1.575600	2.407563	3.031512
H	-0.335971	-3.727488	1.249941
H	3.581620	-3.110857	-0.152252
H	-2.902320	0.877280	1.754515
H	-1.169092	4.265134	-0.201107
H	0.601842	-6.015863	0.063173
H	-4.033301	0.245087	-0.331052
H	-2.306033	3.649088	-2.285534

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	1.734509
O2	C7	1.406735
O2	C9	1.406554
O3	C15	1.215423
N4	C7	1.493405
N4	C8	1.491568
N4	C15	1.334815
N5	C15	1.427812
N5	C18	1.373480
N5	C19	1.358706
N6	C22	1.371082
N6	C19	1.302309
C7	C10	1.537860
C7	C11	1.514931
C8	C9	1.533472
C8	C12	1.524538
C8	C13	1.522086
C9	H27	1.097434
C9	H26	1.089094
C10	C14	1.528090
C10	H29	1.092521
C10	H28	1.088781
C11	H32	1.090580
C11	H30	1.089781
C11	H31	1.086710
C12	H33	1.090469
C12	H35	1.090131
C12	H34	1.087761
C13	H38	1.091692
C13	H36	1.091393
C13	H37	1.088245
C14	C16	1.534642
C14	H39	1.092100
C14	H40	1.091490
C16	C17	1.503360
C16	H42	1.092467
C16	H41	1.092176
C17	C21	1.393886
C17	C20	1.392136
C18	C22	1.359084
C18	H43	1.077061
C19	H44	1.078257
C20	C23	1.388045
C20	H45	1.083285
C21	C24	1.386122
C21	H46	1.083610
C22	H47	1.077995
C23	C25	1.384383
C23	H48	1.081505
C24	C25	1.386447
C24	H49	1.081572

Solvation input


CPCM Dielectric	-0.03517270Eh
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	-1513.50924145	Eh
Nuclear Repulsion	2483.58856700	Eh
Electronic Energy	-3997.09780845	Eh
One Electron Energy	-7003.73897102	Eh
Two Electron Energy	3006.64116257	Eh
Potential Energy	-3021.68035004	Eh
Kinetic Energy	1508.17110859	Eh
Virial Ratio	2.00353947
Dispersion correction	-0.031577733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.79284	-16.41177	-0.61892
y	4.78230	-2.72796	2.05434
z	9.26866	-9.57915	-0.31049
μ [Debye]			5.51036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50924145	Eh
Final Single Point Energy	-1513.54081918
CPCM Dielectric	-0.0351727	Eh
Nuclear Repulsion	2483.588567	Eh
Dispersion correction	-0.031577733	Eh

Report data

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