oxpoconazole_CONF253_water

Title:	oxpoconazole_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211904
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_CONF253_water
Cl	-6.047796	0.659349	0.169058
O	2.927613	1.378636	0.773553
O	0.021837	-1.561566	0.612130
N	2.045472	-0.615877	0.202680
N	1.602325	-2.836091	-0.404030
N	2.482324	-4.849027	-0.537191
C	1.717957	0.667997	0.892782
C	3.335333	-0.499333	-0.530252
C	3.499814	1.020788	-0.461606
C	0.581878	1.402438	0.167947
C	1.449234	0.473585	2.374314
C	4.488639	-1.170438	0.208805
C	3.282138	-0.942209	-1.985100
C	0.314944	2.802685	0.705817
C	1.156115	-1.608248	0.177088
C	-0.762033	3.535181	-0.100555
C	-2.095444	2.843833	-0.054925
C	1.086586	-3.406927	-1.541219
C	2.422197	-3.754797	0.167598
C	-2.551986	2.078093	-1.123778
C	-2.892307	2.918149	1.086050
C	1.661005	-4.637105	-1.613411
C	-3.763309	1.402979	-1.065657
C	-4.105809	2.252580	1.164828
C	-4.530790	1.496652	0.083058
H	4.545909	1.323971	-0.471224
H	2.994361	1.512586	-1.301528
H	-0.325065	0.804652	0.245413
H	0.813318	1.467075	-0.900091
H	1.498554	1.433805	2.887317
H	2.195214	-0.182105	2.823372
H	0.462692	0.055387	2.556330
H	5.429820	-0.897653	-0.269710
H	4.423547	-2.255920	0.180834
H	4.539340	-0.856685	1.251617
H	2.372700	-0.600590	-2.480345
H	4.128744	-0.497357	-2.510981
H	3.365863	-2.019981	-2.109191
H	0.001520	2.757542	1.752321
H	1.228285	3.400139	0.678917
H	-0.433432	3.634043	-1.138031
H	-0.861489	4.549225	0.293160
H	0.399582	-2.887915	-2.188087
H	2.905151	-3.585037	1.116594
H	-1.954631	2.002125	-2.024227
H	-2.565283	3.508616	1.933633
H	1.526651	-5.380524	-2.382450
H	-4.099033	0.813577	-1.907998
H	-4.710903	2.326085	2.058244

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	1.734872
O2	C7	1.408010
O2	C9	1.407511
O3	C15	1.215741
N4	C7	1.493934
N4	C8	1.488124
N4	C15	1.332821
N5	C15	1.429825
N5	C18	1.372967
N5	C19	1.357560
N6	C22	1.370301
N6	C19	1.302951
C7	C10	1.534752
C7	C11	1.518205
C8	C9	1.530534
C8	C12	1.525353
C8	C13	1.521694
C9	H27	1.096730
C9	H26	1.089186
C10	C14	1.523565
C10	H29	1.094736
C10	H28	1.088988
C11	H31	1.089986
C11	H30	1.089783
C11	H32	1.086869
C12	H33	1.090509
C12	H35	1.090169
C12	H34	1.087792
C13	H37	1.091415
C13	H36	1.090435
C13	H38	1.088118
C14	C16	1.531883
C14	H39	1.093363
C14	H40	1.091726
C16	C17	1.502674
C16	H41	1.092753
C16	H42	1.092332
C17	C21	1.393678
C17	C20	1.391846
C18	C22	1.359598
C18	H43	1.076934
C19	H44	1.078265
C20	C23	1.387970
C20	H45	1.083242
C21	C24	1.386281
C21	H46	1.083510
C22	H47	1.078028
C23	C25	1.384683
C23	H48	1.081501
C24	C25	1.386457
C24	H49	1.081542

Solvation input


CPCM Dielectric	-0.03999467Eh
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	-1513.51179646	Eh
Nuclear Repulsion	2399.20914077	Eh
Electronic Energy	-3912.72093723	Eh
One Electron Energy	-6835.66239025	Eh
Two Electron Energy	2922.94145302	Eh
Potential Energy	-3021.67620809	Eh
Kinetic Energy	1508.16441163	Eh
Virial Ratio	2.00354562
Dispersion correction	-0.028539085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.45086	-32.28742	2.16344
y	9.00711	-6.40725	2.59986
z	-1.91094	0.87052	-1.04043
μ [Debye]			8.99461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51179646	Eh
Final Single Point Energy	-1513.54033555
CPCM Dielectric	-0.03999467	Eh
Nuclear Repulsion	2399.20914077	Eh
Dispersion correction	-0.028539085	Eh

Report data

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