metconazole_cis_CONF58_water

Title:	metconazole_cis_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436272
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_CONF58_water
Cl	5.011014	3.983914	1.656850
O	-1.493347	-0.643750	-1.820411
N	-1.623534	-3.287378	-0.647728
N	-2.495410	-3.975360	0.095105
N	-2.574306	-4.667150	-2.036725
C	-1.384678	-0.799890	-0.418827
C	-2.714850	-0.391125	0.281701
C	-0.360797	0.243425	0.096124
C	-2.637527	1.138333	0.181316
C	-1.183816	1.488672	0.491451
C	-0.835516	-2.199992	-0.108742
C	0.773374	0.541758	-0.891475
C	-2.721777	-0.815950	1.752033
C	-3.987197	-0.916405	-0.381169
C	1.837576	1.402805	-0.270169
C	-1.685398	-3.709049	-1.910832
C	1.907639	2.767883	-0.532502
C	2.774655	0.855247	0.604254
C	2.875123	3.570350	0.056368
C	3.751705	1.637388	1.199913
C	-3.035820	-4.786026	-0.779288
C	3.791300	2.994895	0.920172
H	0.100595	-0.174143	0.996863
H	-3.347888	1.625640	0.852449
H	-2.893353	1.455102	-0.832765
H	-0.863813	2.380792	-0.048149
H	-1.051953	1.708184	1.551319
H	-0.743347	-2.365347	0.961936
H	0.167277	-2.285602	-0.531207
H	0.374601	1.042695	-1.774500
H	1.229355	-0.391942	-1.233262
H	-2.842557	-1.894025	1.861917
H	-1.815148	-0.528743	2.287552
H	-3.560557	-0.343071	2.266246
H	-4.112168	-0.566681	-1.409336
H	-4.053104	-2.004785	-0.377160
H	-4.857052	-0.546935	0.165504
H	-2.320969	-1.028595	-2.124348
H	-1.056562	-3.318756	-2.694457
H	1.200287	3.221401	-1.215926
H	2.750389	-0.205698	0.823762
H	2.911620	4.628654	-0.163535
H	4.473371	1.191014	1.870358
H	-3.794266	-5.497858	-0.493212

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	1.734519
O2	C6	1.414435
O2	H38	0.961999
N3	C16	1.333066
N3	N4	1.336147
N3	C11	1.447027
N4	C21	1.309116
N5	C21	1.344721
N5	C16	1.312998
C6	C7	1.557943
C6	C8	1.549843
C6	C11	1.535584
C7	C9	1.534698
C7	C13	1.530490
C7	C14	1.527803
C8	H23	1.094795
C8	C12	1.533199
C8	C10	1.544113
C9	H25	1.092772
C9	H24	1.092017
C9	C10	1.527153
C10	H27	1.090364
C10	H26	1.090618
C11	H29	1.091513
C11	H28	1.087285
C12	H30	1.090730
C12	H31	1.093861
C12	C15	1.503313
C13	H32	1.090371
C13	H33	1.091442
C13	H34	1.091596
C14	H36	1.090381
C14	H37	1.091791
C14	H35	1.093184
C15	C17	1.391821
C15	C18	1.393755
C16	H39	1.077883
C17	C19	1.388073
C17	H40	1.083095
C18	H41	1.083687
C18	C20	1.386067
C19	C22	1.384444
C19	H42	1.081525
C20	H43	1.081456
C20	C22	1.386596
C21	H44	1.078788

Solvation input


CPCM Dielectric	-0.02936787Eh
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	-1360.84388479	Eh
Nuclear Repulsion	1948.57670275	Eh
Electronic Energy	-3309.42058754	Eh
One Electron Energy	-5729.04660287	Eh
Two Electron Energy	2419.62601533	Eh
Potential Energy	-2717.00093907	Eh
Kinetic Energy	1356.15705428	Eh
Virial Ratio	2.00345596
Dispersion correction	-0.025150570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.49943	29.16071	-0.33872
y	-8.85117	9.26838	0.41722
z	-1.42445	1.62784	0.20339
μ [Debye]			1.46052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84388479	Eh
Final Single Point Energy	-1360.86903536
CPCM Dielectric	-0.02936787	Eh
Nuclear Repulsion	1948.57670275	Eh
Dispersion correction	-0.025150570	Eh

Report data

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