cyproconazole_RR_CONF1_water

Title:	cyproconazole_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210298
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF1_water
Cl	4.151419	-1.796091	0.162583
O	-1.915538	0.543917	-1.447616
N	-0.609014	2.513462	0.364558
N	-0.491112	2.965834	-0.888536
N	1.221218	3.686354	0.362156
C	-2.428248	-2.069579	-0.404634
C	-1.395494	-3.124087	-0.162811
C	-2.821856	-3.371146	0.225300
C	-2.478355	-0.808031	0.429447
C	-1.519631	0.272985	-0.123238
C	-3.921925	-0.323698	0.545719
C	-1.637628	1.563160	0.717690
C	-0.082668	-0.231735	-0.063063
C	0.541479	-0.439248	1.166039
C	0.635097	-0.513553	-1.217803
C	1.838121	-0.919431	1.246762
C	1.936165	-0.993754	-1.157704
C	0.423968	2.935384	1.087908
C	2.527595	-1.194298	0.076554
C	0.616146	3.664264	-0.836679
H	-2.740642	-1.942802	-1.436673
H	-0.678287	-2.957011	0.631443
H	-0.991291	-3.651755	-1.017523
H	-3.404847	-4.071695	-0.359294
H	-3.064637	-3.367278	1.282174
H	-2.126580	-1.057018	1.437336
H	-4.327380	-0.013404	-0.419072
H	-4.037485	0.507885	1.242486
H	-4.550714	-1.134250	0.918200
H	-1.542855	1.362505	1.783580
H	-2.609516	2.029222	0.561192
H	-1.454925	1.342237	-1.747591
H	0.017679	-0.243646	2.094055
H	0.185497	-0.374589	-2.190915
H	2.299992	-1.076035	2.212115
H	2.476353	-1.208802	-2.069831
H	0.545821	2.691596	2.131412
H	0.996735	4.182862	-1.702977

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	C19	1.733886
O2	C10	1.408589
O2	H32	0.969260
N3	C12	1.444238
N3	N4	1.337455
N3	C18	1.329776
N4	C20	1.310158
N5	C20	1.343058
N5	C18	1.313880
C6	C9	1.513177
C6	C8	1.498606
C6	C7	1.495676
C6	H21	1.085710
C7	C8	1.498725
C7	H22	1.083116
C7	H23	1.082749
C8	H25	1.084408
C8	H24	1.082773
C9	C10	1.547000
C9	C11	1.527086
C9	H26	1.096166
C10	C12	1.544550
C10	C13	1.524213
C11	H27	1.091558
C11	H29	1.091381
C11	H28	1.091040
C12	H31	1.089161
C12	H30	1.088745
C13	C14	1.394028
C13	C15	1.388536
C14	C16	1.385053
C14	H33	1.083439
C15	C17	1.388158
C15	H34	1.080925
C16	C19	1.385754
C16	H35	1.081553
C17	C19	1.383257
C17	H36	1.081677
C18	H37	1.078509
C20	H38	1.079011

Solvation input


CPCM Dielectric	-0.03044644Eh
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	-1282.17689252	Eh
Nuclear Repulsion	1741.26278012	Eh
Electronic Energy	-3023.43967264	Eh
One Electron Energy	-5210.92910229	Eh
Two Electron Energy	2187.48942965	Eh
Potential Energy	-2560.08762785	Eh
Kinetic Energy	1277.91073533	Eh
Virial Ratio	2.00333838
Dispersion correction	-0.021992549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04639	27.65085	-1.39554
y	-5.83254	5.62524	-0.20730
z	2.79120	-1.39024	1.40096
μ [Debye]			5.05378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17689252	Eh
Final Single Point Energy	-1282.19888507
CPCM Dielectric	-0.03044644	Eh
Nuclear Repulsion	1741.26278012	Eh
Dispersion correction	-0.021992549	Eh

Report data

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