metconazole_cis_CONF46_water

Title:	metconazole_cis_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466592
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_CONF46_water
Cl	-4.649535	3.661067	-1.417650
O	2.100480	-0.837891	1.845351
N	1.151752	-2.964760	0.271289
N	0.802978	-3.213360	1.536520
N	-0.491512	-4.410832	0.260327
C	2.144532	-0.675877	0.436803
C	3.379945	0.181633	0.022327
C	0.948773	0.150459	-0.088883
C	2.897230	1.597264	0.379086
C	1.378014	1.614983	0.141941
C	2.249400	-2.089454	-0.123440
C	-0.423066	-0.173036	0.513573
C	3.658535	0.095875	-1.481968
C	4.655760	-0.188021	0.770436
C	-1.483145	0.780462	0.033933
C	0.354711	-3.707574	-0.477641
C	-2.029136	1.733518	0.887695
C	-1.936228	0.741671	-1.283297
C	-3.000095	2.624739	0.452179
C	-2.904273	1.623029	-1.739117
C	-0.194176	-4.076598	1.505052
C	-3.430640	2.559166	-0.861689
H	0.884724	-0.032555	-1.165006
H	3.424575	2.351143	-0.206907
H	3.119308	1.814068	1.427276
H	0.862184	2.038385	1.006509
H	1.101915	2.233604	-0.711441
H	3.178022	-2.566486	0.193973
H	2.225697	-2.083660	-1.209626
H	-0.378051	-0.129439	1.603457
H	-0.732258	-1.185290	0.243816
H	2.787317	0.327546	-2.096043
H	4.435854	0.815297	-1.743615
H	4.025485	-0.888023	-1.779729
H	5.466510	0.473705	0.459820
H	4.552544	-0.086600	1.850173
H	4.978713	-1.209020	0.555204
H	1.883267	-0.002152	2.275371
H	0.421825	-3.713539	-1.553786
H	-1.696450	1.783377	1.917234
H	-1.531693	0.008055	-1.970761
H	-3.413378	3.355968	1.133813
H	-3.245214	1.575838	-2.764578
H	-0.674767	-4.435693	2.400379
H	1.227697	-2.695313	2.303266

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	1.734642
O2	H38	0.964655
O2	C6	1.418519
N3	C11	1.458356
N3	N4	1.335760
N3	C16	1.322098
N4	C21	1.319275
N4	H45	1.018164
N5	C21	1.322672
N5	C16	1.324863
C6	C8	1.545644
C6	C11	1.524162
C6	C7	1.559923
C7	C9	1.537629
C7	C13	1.532276
C7	C14	1.524472
C8	C10	1.543489
C8	H23	1.093452
C8	C12	1.532822
C9	H25	1.093172
C9	C10	1.537716
C9	H24	1.090786
C10	H27	1.089579
C10	H26	1.092167
C11	H28	1.091169
C11	H29	1.086460
C12	H30	1.091684
C12	H31	1.092258
C12	C15	1.504321
C13	H33	1.090987
C13	H32	1.090771
C13	H34	1.091499
C14	H36	1.089391
C14	H37	1.092274
C14	H35	1.091641
C15	C18	1.393515
C15	C17	1.391162
C16	H39	1.078252
C17	C19	1.388060
C17	H40	1.083105
C18	C20	1.386245
C18	H41	1.083719
C19	H42	1.081723
C19	C22	1.384167
C20	H43	1.081683
C20	C22	1.386829
C21	H44	1.077742

Solvation input


CPCM Dielectric	-0.12039561Eh
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	-1361.29053651	Eh
Nuclear Repulsion	2001.72342357	Eh
Electronic Energy	-3363.01396008	Eh
One Electron Energy	-5812.71070052	Eh
Two Electron Energy	2449.69674044	Eh
Potential Energy	-2717.73814728	Eh
Kinetic Energy	1356.44761077	Eh
Virial Ratio	2.00357030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.29524	-33.71222	3.58302
y	-7.05454	2.50627	-4.54826
z	4.01078	-2.26950	1.74128
μ [Debye]			15.36828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29053651	Eh
Dispersion correction	-0.02603359	Eh
Final Single Point Energy	-1361.31657011	Eh
CPCM Dielectric	-0.12039561	Eh
Nuclear Repulsion	2001.72342357	Eh

Report data

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