cyproconazole_RR_CONF2_water

Title:	cyproconazole_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210290
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF2_water
Cl	4.346255	-1.661099	-0.308772
O	-1.700396	0.744932	-1.762489
N	-0.774829	2.252279	0.604194
N	-0.506780	2.954771	-0.501757
N	0.844133	3.590199	1.165969
C	-2.324646	-1.796682	0.910148
C	-3.103824	-1.364014	2.116111
C	-3.508698	-2.593180	1.363724
C	-2.407472	-1.050468	-0.401839
C	-1.422092	0.143105	-0.515773
C	-2.245275	-2.036737	-1.555171
C	-1.725356	1.162363	0.599548
C	0.031659	-0.310169	-0.449781
C	0.667583	-0.564250	0.764873
C	0.766317	-0.490971	-1.618606
C	1.988749	-0.980745	0.818297
C	2.088167	-0.909542	-1.585130
C	0.045796	2.633006	1.579452
C	2.691658	-1.149059	-0.362709
C	0.466351	3.740889	-0.114069
H	-1.363417	-2.259071	1.111379
H	-3.740553	-0.491973	2.026433
H	-2.646538	-1.479149	3.090629
H	-3.332685	-3.558696	1.819957
H	-4.411235	-2.542752	0.765960
H	-3.411381	-0.611907	-0.470907
H	-1.286373	-2.555766	-1.509948
H	-2.326254	-1.561182	-2.531070
H	-3.027418	-2.794531	-1.496568
H	-1.693585	0.714972	1.588870
H	-2.731325	1.559271	0.455489
H	-1.225787	1.590813	-1.797330
H	0.143784	-0.446161	1.704528
H	0.312586	-0.305045	-2.581613
H	2.458896	-1.165778	1.774270
H	2.637197	-1.040772	-2.507550
H	0.017084	2.205564	2.569081
H	0.918049	4.453454	-0.785718

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	1.732855
O2	C10	1.412073
O2	H32	0.970558
N3	C12	1.446181
N3	N4	1.337338
N3	C18	1.330228
N4	C20	1.309682
N5	C20	1.343102
N5	C18	1.313213
C6	C9	1.511623
C6	C7	1.499556
C6	C8	1.497371
C6	H21	1.085476
C7	C8	1.496950
C7	H22	1.083477
C7	H23	1.082613
C8	H25	1.083715
C8	H24	1.082289
C9	C10	1.551957
C9	C11	1.526175
C9	H26	1.097697
C10	C12	1.541038
C10	C13	1.524206
C11	H27	1.091297
C11	H29	1.090612
C11	H28	1.088618
C12	H31	1.090992
C12	H30	1.086244
C13	C14	1.394396
C13	C15	1.392323
C14	C16	1.386291
C14	H33	1.082249
C15	C17	1.386943
C15	H34	1.080658
C16	C19	1.384625
C16	H35	1.081277
C17	C19	1.384154
C17	H36	1.081441
C18	H37	1.078377
C20	H38	1.078375

Solvation input


CPCM Dielectric	-0.02875895Eh
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	-1282.17663386	Eh
Nuclear Repulsion	1732.39563086	Eh
Electronic Energy	-3014.57226471	Eh
One Electron Energy	-5193.00521300	Eh
Two Electron Energy	2178.43294828	Eh
Potential Energy	-2560.09459923	Eh
Kinetic Energy	1277.91796537	Eh
Virial Ratio	2.00333251
Dispersion correction	-0.021550597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.03544	27.59324	-1.44220
y	-7.31134	6.63038	-0.68096
z	3.39623	-2.19606	1.20017
μ [Debye]			5.07345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17663386	Eh
CPCM Dielectric	-0.02875895	Eh
Nuclear Repulsion	1732.39563086	Eh
Dispersion correction	-0.021550597	Eh

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