oxpoconazole_CONF6_water

Title:	oxpoconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211827
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_CONF6_water
Cl	-4.473242	-1.236570	0.341788
O	3.352298	1.586422	0.444072
O	0.061970	-0.620165	1.620897
N	1.808881	-0.038193	0.283134
N	0.296874	-1.717972	-0.344039
N	-0.582186	-2.589582	-2.165268
C	2.206589	1.129644	1.120676
C	2.945147	-0.467037	-0.582458
C	4.038658	0.441250	-0.002480
C	1.160083	2.235192	1.114794
C	2.564060	0.732273	2.553234
C	3.330314	-1.928158	-0.395974
C	2.760291	-0.141261	-2.061991
C	0.784434	2.787357	-0.256717
C	0.715854	-0.745527	0.606889
C	-0.638609	3.361641	-0.277557
C	-1.665463	2.274818	-0.125971
C	0.000759	-3.025985	-0.043122
C	-0.095406	-1.508967	-1.628661
C	-1.972840	1.451321	-1.207082
C	-2.271554	2.001609	1.096612
C	-0.517054	-3.546908	-1.185041
C	-2.836718	0.376042	-1.075958
C	-3.135861	0.927206	1.250816
C	-3.404257	0.117421	0.161167
H	4.573872	-0.054374	0.815925
H	4.771553	0.734661	-0.752659
H	1.533815	3.044144	1.748236
H	0.278996	1.849901	1.627178
H	3.241038	-0.121368	2.594505
H	1.681665	0.482412	3.135082
H	3.055092	1.575599	3.039956
H	3.359775	-2.206706	0.658321
H	4.328966	-2.085336	-0.806811
H	2.663403	-2.613304	-0.916957
H	3.719122	-0.251131	-2.569943
H	2.067904	-0.816743	-2.558133
H	2.418691	0.882215	-2.216750
H	1.488510	3.564851	-0.556990
H	0.846797	2.007199	-1.019752
H	-0.794368	3.887631	-1.221880
H	-0.751723	4.103445	0.516958
H	0.211262	-3.459074	0.919977
H	-0.037740	-0.542926	-2.101154
H	-1.527033	1.648500	-2.175345
H	-2.063133	2.630065	1.954015
H	-0.844166	-4.559537	-1.357599
H	-3.058820	-0.252524	-1.927259
H	-3.587454	0.725537	2.212707

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	1.734544
O2	C9	1.407806
O2	C7	1.406801
O3	C15	1.213051
N4	C8	1.491394
N4	C7	1.491138
N4	C15	1.341584
N5	C15	1.423186
N5	C18	1.374457
N5	C19	1.359346
N6	C22	1.371700
N6	C19	1.301011
C7	C11	1.529023
C7	C10	1.522316
C8	C9	1.535293
C8	C13	1.526211
C8	C12	1.522499
C9	H26	1.096305
C9	H27	1.089033
C10	C14	1.525464
C10	H28	1.093310
C10	H29	1.089633
C11	H32	1.090509
C11	H30	1.090278
C11	H31	1.086093
C12	H34	1.091237
C12	H33	1.090869
C12	H35	1.088861
C13	H36	1.090616
C13	H38	1.090020
C13	H37	1.087121
C14	C16	1.534695
C14	H40	1.093050
C14	H39	1.091047
C16	C17	1.502861
C16	H42	1.092850
C16	H41	1.092095
C17	C20	1.393352
C17	C21	1.391653
C18	C22	1.357744
C18	H43	1.076772
C19	H44	1.076945
C20	C23	1.385534
C20	H45	1.084046
C21	C24	1.387497
C21	H46	1.083299
C22	H47	1.078052
C23	C25	1.385447
C23	H48	1.081267
C24	C25	1.383880
C24	H49	1.081592

Solvation input


CPCM Dielectric	-0.03526424Eh
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	-1513.50913150	Eh
Nuclear Repulsion	2580.55778725	Eh
Electronic Energy	-4094.06691875	Eh
One Electron Energy	-7199.21104851	Eh
Two Electron Energy	3105.14412976	Eh
Potential Energy	-3021.68547027	Eh
Kinetic Energy	1508.17633877	Eh
Virial Ratio	2.00353592
Dispersion correction	-0.034289801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.35411	-29.34180	3.01231
y	11.26835	-10.20082	1.06753
z	-1.44107	1.59071	0.14963
μ [Debye]			8.13218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5091315	Eh
Final Single Point Energy	-1513.5434213
CPCM Dielectric	-0.03526424	Eh
Nuclear Repulsion	2580.55778725	Eh
Dispersion correction	-0.034289801	Eh

Report data

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