cyproconazole_RR_CONF4_water

Title:	cyproconazole_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210287
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_CONF4_water
Cl	4.197282	-1.629892	0.178400
O	-1.921398	0.517943	-1.500946
N	-0.595509	2.466208	0.281714
N	0.388413	2.697628	1.154824
N	0.814464	3.726627	-0.791291
C	-2.523963	-2.104928	-0.392245
C	-1.489186	-3.174257	-0.231113
C	-2.882367	-3.401051	0.268275
C	-2.503421	-0.837559	0.435887
C	-1.545143	0.219548	-0.174261
C	-3.929740	-0.320007	0.603884
C	-1.671526	1.550892	0.585970
C	-0.097108	-0.249683	-0.099655
C	0.710281	-0.299268	-1.228376
C	0.466604	-0.600602	1.125674
C	2.030234	-0.724338	-1.152986
C	1.780294	-1.023948	1.221964
C	-0.320968	3.074369	-0.872792
C	2.553508	-1.089765	0.073066
C	1.201834	3.457024	0.468917
H	-2.928766	-1.989050	-1.394596
H	-0.707332	-3.020008	0.501024
H	-1.165984	-3.708133	-1.115579
H	-3.519097	-4.092933	-0.267777
H	-3.043456	-3.389291	1.340032
H	-2.122242	-1.091645	1.430406
H	-4.367291	-0.020345	-0.349351
H	-3.996211	0.527339	1.286501
H	-4.557652	-1.108898	1.018819
H	-1.651250	1.384544	1.660840
H	-2.618792	2.032103	0.344607
H	-1.848414	-0.279058	-2.038356
H	0.330324	-0.004147	-2.196641
H	-0.117959	-0.552690	2.035891
H	2.636921	-0.764299	-2.047427
H	2.193913	-1.296308	2.183296
H	-0.970938	3.035810	-1.730964
H	2.113325	3.840002	0.900448

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	1.733443
O2	C10	1.410922
O2	H32	0.964026
N3	C12	1.445056
N3	N4	1.335657
N3	C18	1.333460
N4	C20	1.307212
N5	C20	1.345684
N5	C18	1.311979
C6	C9	1.514083
C6	C8	1.498224
C6	C7	1.496727
C6	H21	1.087199
C7	C8	1.497257
C7	H23	1.082480
C7	H22	1.082180
C8	H25	1.083859
C8	H24	1.082348
C9	C10	1.551790
C9	C11	1.526587
C9	H26	1.094954
C10	C12	1.538311
C10	C13	1.523991
C11	H27	1.090828
C11	H29	1.090318
C11	H28	1.090128
C12	H31	1.089556
C12	H30	1.087855
C13	C15	1.393681
C13	C14	1.388649
C14	C16	1.388756
C14	H33	1.081203
C15	C17	1.383573
C15	H34	1.082822
C16	C19	1.382229
C16	H35	1.081522
C17	C19	1.386419
C17	H36	1.081397
C18	H37	1.077222
C20	H38	1.078753

Solvation input


CPCM Dielectric	-0.03120083Eh
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	-1282.17349575	Eh
Nuclear Repulsion	1740.71601719	Eh
Electronic Energy	-3022.88951293	Eh
One Electron Energy	-5209.81719090	Eh
Two Electron Energy	2186.92767796	Eh
Potential Energy	-2560.09736861	Eh
Kinetic Energy	1277.92387286	Eh
Virial Ratio	2.00332541
Dispersion correction	-0.022114013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.43961	28.15035	-2.28925
y	-7.50267	6.03636	-1.46631
z	1.17900	-1.11095	0.06806
μ [Debye]			6.91227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17349575	Eh
Final Single Point Energy	-1282.19560976
CPCM Dielectric	-0.03120083	Eh
Nuclear Repulsion	1740.71601719	Eh
Dispersion correction	-0.022114013	Eh

Report data

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