metconazole_cis_CONF1_water

Title:	metconazole_cis_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466586
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF1_water
Cl	-4.998381	0.532699	0.333159
O	1.393650	0.285898	1.488317
N	0.374400	-1.866163	-0.014525
N	-0.589875	-1.522877	0.844955
N	-1.518024	-2.699873	-0.733525
C	2.099477	-0.101215	0.326560
C	3.642537	0.107605	0.463939
C	1.699998	0.647646	-0.994631
C	4.088154	0.184851	-0.996326
C	3.026878	1.047063	-1.664319
C	1.790618	-1.594006	0.198216
C	0.762341	1.851040	-0.847223
C	4.369033	-0.988105	1.236439
C	3.918029	1.443219	1.165312
C	-0.671221	1.519433	-0.535180
C	-0.218989	-2.577781	-0.958622
C	-1.265423	1.895480	0.666158
C	-1.452536	0.837044	-1.465912
C	-2.592742	1.599557	0.942056
C	-2.781573	0.534432	-1.212088
C	-1.721019	-2.021328	0.384705
C	-3.341272	0.919203	-0.003416
H	1.198928	-0.065449	-1.656648
H	4.102237	-0.816054	-1.438701
H	5.096840	0.589769	-1.096095
H	3.235672	2.105613	-1.491210
H	2.985957	0.909359	-2.744922
H	2.089413	-2.142904	1.091217
H	2.300566	-2.032490	-0.656675
H	0.788429	2.380724	-1.803801
H	1.153727	2.560787	-0.113029
H	3.948772	-1.129813	2.234562
H	4.354844	-1.950075	0.721897
H	5.417517	-0.713348	1.365586
H	3.685347	1.395565	2.230355
H	4.978770	1.684315	1.081608
H	3.364003	2.284019	0.743370
H	1.453172	1.239038	1.618983
H	0.328754	-3.004569	-1.783650
H	-0.687613	2.436306	1.405781
H	-1.021509	0.535967	-2.413662
H	-3.033008	1.899884	1.883299
H	-3.369877	0.004795	-1.949158
H	-2.661321	-1.890701	0.894546
H	-0.400483	-0.885120	1.615038

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.734554
O2	H38	0.963894
O2	C6	1.413410
N3	N4	1.336554
N3	C16	1.322811
N3	C11	1.457739
N4	C21	1.319003
N4	H45	1.017660
N5	C16	1.324034
N5	C21	1.323657
C6	C7	1.563174
C6	C11	1.529801
C6	C8	1.570325
C7	C13	1.524839
C7	C9	1.528697
C7	C14	1.533520
C8	H23	1.094460
C8	C10	1.539034
C8	C12	1.532673
C9	H24	1.094397
C9	C10	1.521818
C9	H25	1.091494
C10	H26	1.092744
C10	H27	1.090110
C11	H29	1.087729
C11	H28	1.089963
C12	H31	1.093602
C12	H30	1.093749
C12	C15	1.504139
C13	H33	1.091028
C13	H34	1.091554
C13	H32	1.092222
C14	H37	1.091753
C14	H36	1.091011
C14	H35	1.091205
C15	C18	1.393689
C15	C17	1.392013
C16	H39	1.078351
C17	H40	1.083236
C17	C19	1.387612
C18	H41	1.083818
C18	C20	1.386485
C19	C22	1.384592
C19	H42	1.081651
C20	H43	1.081614
C20	C22	1.386434
C21	H44	1.077576

Solvation input


CPCM Dielectric	-0.11211519Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1361.29129958	Eh
Nuclear Repulsion	2112.07289927	Eh
Electronic Energy	-3473.36419885	Eh
One Electron Energy	-6032.04899528	Eh
Two Electron Energy	2558.68479643	Eh
Potential Energy	-2717.73847947	Eh
Kinetic Energy	1356.44717989	Eh
Virial Ratio	2.00357118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	43.80197	-41.16000	2.64197
y	3.85540	-5.43837	-1.58297
z	-0.48967	0.97511	0.48544
μ [Debye]			7.92513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29129958	Eh
Dispersion correction	-0.03031735	Eh
Final Single Point Energy	-1361.32161693	Eh
CPCM Dielectric	-0.11211519	Eh
Nuclear Repulsion	2112.07289927	Eh

Report data

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