cyproconazole_RS_CONF23_water

Title:	cyproconazole_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210269
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_RS_CONF23_water
Cl	-4.608776	-1.593566	0.458420
O	1.452889	0.285145	-1.668636
N	0.592873	2.175118	0.258567
N	0.931839	3.125829	-0.615715
N	-1.149019	3.473160	0.148303
C	3.620095	-0.903902	-0.088058
C	4.364627	-0.330037	1.079238
C	4.658804	-1.722229	0.613445
C	2.166659	-1.309726	0.026595
C	1.203264	-0.154472	-0.354647
C	1.904566	-2.553689	-0.820549
C	1.465344	1.061748	0.549660
C	-0.254018	-0.567831	-0.178371
C	-0.685740	-1.163804	1.006019
C	-1.202946	-0.289914	-1.155445
C	-2.017797	-1.482736	1.209734
C	-2.542143	-0.604943	-0.969680
C	-0.649173	2.391150	0.693574
C	-2.939716	-1.199888	0.213733
C	-0.138049	3.875861	-0.643630
H	3.907973	-0.524056	-1.063054
H	3.833907	-0.215612	2.017056
H	5.096332	0.444884	0.888713
H	5.595736	-1.910100	0.105126
H	4.320009	-2.543032	1.234915
H	1.977901	-1.574837	1.072376
H	2.124896	-2.389137	-1.878214
H	0.874507	-2.902199	-0.743414
H	2.549178	-3.368819	-0.492614
H	2.487661	1.414191	0.435771
H	1.327770	0.782806	1.593517
H	1.325295	-0.452301	-2.276539
H	0.014093	-1.384335	1.801930
H	-0.916120	0.191012	-2.080115
H	-2.328632	-1.945421	2.136350
H	-3.262739	-0.379210	-1.743917
H	-1.139690	1.756328	1.414583
H	-0.189313	4.760894	-1.258253

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	1.732228
O2	C10	1.407886
O2	H32	0.964185
N3	C12	1.444138
N3	N4	1.335335
N3	C18	1.333634
N4	C20	1.306900
N5	C20	1.345878
N5	C18	1.310691
C6	C9	1.513379
C6	C7	1.498742
C6	C8	1.496891
C6	H21	1.085253
C7	C8	1.497231
C7	H22	1.083633
C7	H23	1.082679
C8	H25	1.083847
C8	H24	1.082370
C9	C10	1.551801
C9	C11	1.527675
C9	H26	1.095249
C10	C12	1.538066
C10	C13	1.524995
C11	H27	1.092830
C11	H28	1.090152
C11	H29	1.089726
C12	H31	1.089207
C12	H30	1.087345
C13	C14	1.394399
C13	C15	1.390099
C14	C16	1.384772
C14	H33	1.082532
C15	C17	1.388236
C15	H34	1.081006
C16	C19	1.386346
C16	H35	1.081348
C17	C19	1.382928
C17	H36	1.081507
C18	H37	1.078638
C20	H38	1.078737

Solvation input


CPCM Dielectric	-0.03542433Eh
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	-1282.17485009	Eh
Nuclear Repulsion	1717.18988436	Eh
Electronic Energy	-2999.36473445	Eh
One Electron Energy	-5162.53018099	Eh
Two Electron Energy	2163.16544654	Eh
Potential Energy	-2560.09968594	Eh
Kinetic Energy	1277.92483585	Eh
Virial Ratio	2.00332572
Dispersion correction	-0.021362653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.07662	-30.67427	1.40234
y	-7.47515	5.30536	-2.16979
z	0.34454	0.42209	0.76663
μ [Debye]			6.84979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17485009	Eh
Final Single Point Energy	-1282.19621274
CPCM Dielectric	-0.03542433	Eh
Nuclear Repulsion	1717.18988436	Eh
Dispersion correction	-0.021362653	Eh

Report data

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