cyproconazole_RR_CONF20_water

Title:	cyproconazole_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210289
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_CONF20_water
Cl	4.308568	-1.894445	0.077863
O	-1.690759	-0.311863	-2.201479
N	-0.651955	2.465833	-0.017576
N	-1.381485	2.734804	1.069213
N	0.714069	3.496071	1.326433
C	-2.381575	-1.761200	0.216109
C	-1.506864	-2.593048	1.099703
C	-2.953632	-2.406783	1.441176
C	-2.269242	-0.251479	0.156898
C	-1.270686	0.182512	-0.946883
C	-3.659599	0.353664	-0.031477
C	-1.169943	1.720650	-1.136215
C	0.118766	-0.370007	-0.686820
C	0.742893	-0.175688	0.544910
C	0.827779	-1.042921	-1.676896
C	2.026537	-0.635743	0.787859
C	2.112590	-1.516047	-1.448648
C	0.590499	2.918090	0.155954
C	2.704439	-1.306830	-0.216031
C	-0.521508	3.350620	1.839739
H	-2.668979	-2.226206	-0.721042
H	-0.776435	-2.090757	1.720027
H	-1.181385	-3.557989	0.732450
H	-3.630526	-3.242286	1.316136
H	-3.191310	-1.767552	2.283723
H	-1.893167	0.102019	1.121510
H	-3.655234	1.442357	-0.004007
H	-4.311991	0.018246	0.774825
H	-4.134832	0.038436	-0.964167
H	-2.145111	2.132414	-1.397066
H	-0.506093	1.910690	-1.979387
H	-2.587882	-0.003817	-2.373212
H	0.229252	0.319369	1.358656
H	0.393080	-1.217170	-2.649904
H	2.483748	-0.473933	1.754067
H	2.639779	-2.042751	-2.232327
H	1.359102	2.821720	-0.593914
H	-0.801423	3.716425	2.815018

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	1.733463
O2	C10	1.412402
O2	H32	0.963958
N3	C12	1.440473
N3	N4	1.336290
N3	C18	1.333545
N4	C20	1.308625
N5	C20	1.345842
N5	C18	1.311241
C6	C9	1.515052
C6	C8	1.498271
C6	C7	1.495937
C6	H21	1.084935
C7	C8	1.498144
C7	H23	1.082554
C7	H22	1.081954
C8	H25	1.083971
C8	H24	1.082537
C9	C10	1.550418
C9	C11	1.527997
C9	H26	1.094015
C10	C12	1.553018
C10	C13	1.517724
C11	H29	1.093218
C11	H28	1.090066
C11	H27	1.089048
C12	H30	1.090204
C12	H31	1.089840
C13	C14	1.394437
C13	C15	1.391317
C14	C16	1.385069
C14	H33	1.082170
C15	C17	1.388051
C15	H34	1.079847
C16	C19	1.384812
C16	H35	1.081102
C17	C19	1.383258
C17	H36	1.081433
C18	H37	1.078119
C20	H38	1.078580

Solvation input


CPCM Dielectric	-0.02924972Eh
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	-1282.17179169	Eh
Nuclear Repulsion	1737.50956411	Eh
Electronic Energy	-3019.68135580	Eh
One Electron Energy	-5203.39652069	Eh
Two Electron Energy	2183.71516489	Eh
Potential Energy	-2560.08144380	Eh
Kinetic Energy	1277.90965211	Eh
Virial Ratio	2.00333524
Dispersion correction	-0.022163873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.86143	27.26818	-1.59324
y	-1.44327	1.45184	0.00856
z	0.61722	-1.76574	-1.14852
μ [Debye]			4.99229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17179169	Eh
Final Single Point Energy	-1282.19395556
CPCM Dielectric	-0.02924972	Eh
Nuclear Repulsion	1737.50956411	Eh
Dispersion correction	-0.022163873	Eh

Report data

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