metconazole_cis_CONF2_water

Title:	metconazole_cis_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436281
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF2_water
Cl	5.184836	0.957757	0.536341
O	-1.316821	0.325115	-1.500817
N	-0.467006	-2.153828	-0.136423
N	-0.267217	-2.312983	-1.448669
N	-0.582316	-4.299990	-0.467305
C	-1.592552	0.074475	-0.138957
C	-3.061329	-0.432140	0.030987
C	-1.595964	1.441765	0.595996
C	-3.840759	0.866093	-0.210736
C	-3.055331	1.948372	0.526900
C	-0.515710	-0.837451	0.465623
C	-0.618888	2.497025	0.063488
C	-3.327210	-0.927980	1.455262
C	-3.500543	-1.512114	-0.953537
C	0.834955	2.133048	0.164251
C	-0.658482	-3.342377	0.429613
C	1.564717	1.728014	-0.950015
C	1.485776	2.172142	1.395970
C	2.900026	1.366392	-0.846110
C	2.818862	1.812497	1.522116
C	-0.350292	-3.612436	-1.597585
C	3.515624	1.408433	0.394039
H	-1.335713	1.258023	1.643071
H	-4.877514	0.786203	0.122898
H	-3.868740	1.082001	-1.281408
H	-3.119640	2.910863	0.016047
H	-3.449256	2.106704	1.532018
H	-0.679367	-0.980909	1.531497
H	0.466509	-0.379730	0.351661
H	-0.790743	3.403447	0.650423
H	-0.870195	2.751803	-0.966657
H	-4.398820	-1.079553	1.598707
H	-2.847222	-1.887187	1.658131
H	-2.997328	-0.229394	2.225985
H	-3.030973	-2.479827	-0.772277
H	-4.577080	-1.670253	-0.857484
H	-3.313616	-1.231100	-1.990050
H	-1.060503	-0.506022	-1.926097
H	-0.831451	-3.468841	1.486539
H	1.084759	1.684186	-1.918399
H	0.945972	2.492306	2.279455
H	3.449143	1.053453	-1.723832
H	3.306489	1.853077	2.486716
H	-0.229220	-4.080230	-2.561819

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	C22	1.734828
O2	C6	1.411917
O2	H38	0.968169
N3	N4	1.336875
N3	C11	1.448337
N3	C16	1.330304
N4	C21	1.310594
N5	C21	1.343167
N5	C16	1.314262
C6	C8	1.552305
C6	C7	1.562961
C6	C11	1.535160
C7	C13	1.531375
C7	C14	1.525956
C7	C9	1.533411
C8	H23	1.094467
C8	C10	1.546343
C8	C12	1.533563
C9	H24	1.092042
C9	H25	1.092583
C9	C10	1.527197
C10	H27	1.091104
C10	H26	1.091556
C11	H29	1.089610
C11	H28	1.087865
C12	H30	1.093448
C12	C15	1.502096
C12	H31	1.090535
C13	H34	1.091265
C13	H32	1.091741
C13	H33	1.091615
C14	H37	1.090078
C14	H36	1.092321
C14	H35	1.090789
C15	C17	1.392190
C15	C18	1.393638
C16	H39	1.078427
C17	H40	1.081688
C17	C19	1.387306
C18	C20	1.386498
C18	H41	1.083715
C19	H42	1.081599
C19	C22	1.385171
C20	C22	1.386111
C20	H43	1.081610
C21	H44	1.078535

Solvation input


CPCM Dielectric	-0.02616081Eh
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	-1360.84401410	Eh
Nuclear Repulsion	2033.59641094	Eh
Electronic Energy	-3394.44042504	Eh
One Electron Energy	-5899.59178797	Eh
Two Electron Energy	2505.15136293	Eh
Potential Energy	-2717.00533195	Eh
Kinetic Energy	1356.16131785	Eh
Virial Ratio	2.00345291
Dispersion correction	-0.026994183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.14734	36.83371	-1.31363
y	1.77461	-1.05624	0.71837
z	2.72718	-1.21327	1.51391
μ [Debye]			5.41206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8440141	Eh
Final Single Point Energy	-1360.87100828
CPCM Dielectric	-0.02616081	Eh
Nuclear Repulsion	2033.59641094	Eh
Dispersion correction	-0.026994183	Eh

Report data

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