metconazole_cis_CONF1_gas

Title:	metconazole_cis_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465541
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_gas
Cl	4.933361	0.367158	-0.379108
O	-1.366386	0.268079	-1.460895
N	-0.351769	-1.855499	0.045527
N	0.600215	-1.417568	-0.787213
N	1.555372	-2.747716	0.648466
C	-2.093245	-0.099668	-0.303529
C	-3.635088	0.103419	-0.463752
C	-1.707255	0.671550	1.008973
C	-4.095104	0.197948	0.992375
C	-3.042877	1.067586	1.666071
C	-1.775240	-1.590905	-0.160513
C	-0.766000	1.871665	0.845671
C	-4.351688	-0.999896	-1.236679
C	-3.903826	1.433632	-1.181771
C	0.665459	1.527123	0.536370
C	0.262540	-2.670077	0.896471
C	1.443549	0.853214	1.474940
C	1.263101	1.881511	-0.669669
C	2.760915	0.512138	1.212734
C	2.579076	1.546840	-0.953549
C	1.745210	-1.953607	-0.390485
C	3.320479	0.849311	-0.012293
H	-1.202144	-0.028216	1.684181
H	-4.125163	-0.797026	1.449439
H	-5.104351	0.601615	1.079961
H	-3.255852	2.124863	1.492503
H	-3.015169	0.937173	2.747506
H	-2.080707	-2.144193	-1.049311
H	-2.285069	-2.019791	0.700453
H	-0.792628	2.421764	1.790571
H	-1.155411	2.574793	0.103409
H	-5.399396	-0.732483	-1.375680
H	-3.927561	-1.145420	-2.232195
H	-4.348448	-1.959106	-0.716244
H	-4.964371	1.675141	-1.113262
H	-3.369271	2.285564	-0.756028
H	-3.674439	1.378794	-2.247720
H	-1.578301	1.170956	-1.716058
H	-0.265026	-3.200000	1.674850
H	1.025785	0.600863	2.443048
H	0.705355	2.451553	-1.403113
H	3.351213	-0.006863	1.955710
H	3.028369	1.839633	-1.892918
H	2.687729	-1.755256	-0.876586
H	0.375034	-0.660799	-1.434464

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	1.722908
O2	H38	0.961875
O2	C6	1.415294
N3	C16	1.328540
N3	N4	1.338474
N3	C11	1.462440
N4	C21	1.325045
N4	H45	1.020950
N5	C16	1.318692
N5	C21	1.321388
C6	C7	1.563392
C6	C11	1.531460
C6	C8	1.570486
C7	C9	1.529986
C7	C13	1.525856
C7	C14	1.535330
C8	H23	1.095772
C8	C10	1.540295
C8	C12	1.533918
C9	H24	1.095347
C9	C10	1.522274
C9	H25	1.090503
C10	H27	1.089622
C10	H26	1.092391
C11	H29	1.088637
C11	H28	1.090596
C12	H31	1.094067
C12	C15	1.504477
C12	H30	1.093688
C13	H34	1.091305
C13	H32	1.090194
C13	H33	1.091839
C14	H37	1.091729
C14	H35	1.089851
C14	H36	1.092151
C15	C17	1.393015
C15	C18	1.391868
C16	H39	1.079360
C17	H40	1.084178
C17	C19	1.385835
C18	C20	1.387221
C18	H41	1.083498
C19	H42	1.081585
C19	C22	1.388340
C20	H43	1.081668
C20	C22	1.386430
C21	H44	1.078879

Total SCF energy

	Value	Units
Total Energy	-1361.19899579	Eh
Nuclear Repulsion	2118.31308891	Eh
Electronic Energy	-3479.51208469	Eh
One Electron Energy	-6045.92335142	Eh
Two Electron Energy	2566.41126672	Eh
Potential Energy	-2717.68029120	Eh
Kinetic Energy	1356.48129541	Eh
Virial Ratio	2.00347790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-43.72805	41.61790	-2.11016
y	4.67441	-5.62663	-0.95222
z	0.68959	-0.93651	-0.24692
μ [Debye]			5.91778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19899579	Eh
Dispersion correction	-0.03047383	Eh
Final Single Point Energy	-1361.22946961	Eh
Nuclear Repulsion	2118.31308891	Eh

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