metconazole_cis_CONF2_gas

Title:	metconazole_cis_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465569
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_CONF2_gas
Cl	-5.008347	-0.466679	-0.163372
O	1.492118	-0.390835	-1.440051
N	0.199034	1.719882	-0.162069
N	-0.364036	2.391416	0.856113
N	-1.873914	1.763474	-0.576965
C	2.129352	0.122299	-0.288673
C	3.693146	0.085579	-0.427101
C	1.803950	-0.720388	0.996572
C	4.020168	-1.281246	0.181437
C	3.151044	-1.345094	1.427648
C	1.651546	1.570161	-0.212439
C	0.774597	-1.846879	0.798922
C	4.370850	1.181864	0.407836
C	4.179905	0.221268	-1.867406
C	-0.655840	-1.469619	0.529550
C	-0.704546	1.323220	-1.030836
C	-1.288360	-1.800129	-0.666689
C	-1.423450	-0.869395	1.526552
C	-2.630830	-1.523041	-0.879699
C	-2.767776	-0.590143	1.335986
C	-1.628704	2.404856	0.595484
C	-3.361427	-0.904082	0.122512
H	1.431084	-0.059402	1.786157
H	5.084659	-1.399605	0.387431
H	3.753710	-2.089179	-0.511333
H	3.027742	-2.363233	1.798036
H	3.605449	-0.779442	2.241479
H	2.011243	2.133728	-1.075209
H	2.011709	2.060227	0.686491
H	0.782717	-2.428399	1.724517
H	1.120998	-2.543831	0.031267
H	5.443474	0.991922	0.450414
H	4.251101	2.172389	-0.034098
H	4.019197	1.232674	1.439145
H	3.875980	-0.606067	-2.509583
H	3.841448	1.146453	-2.337123
H	5.270030	0.236090	-1.883930
H	1.920489	-1.204561	-1.720594
H	-0.528297	0.769446	-1.935872
H	-0.731315	-2.302775	-1.447191
H	-0.975228	-0.639573	2.486289
H	-3.107506	-1.802013	-1.810133
H	-3.353107	-0.146262	2.130623
H	-2.387207	2.858483	1.210877
H	-2.779052	1.569038	-0.983874

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	1.727830
O2	C6	1.412461
O2	H38	0.961434
N3	N4	1.343391
N3	C16	1.314745
N3	C11	1.461077
N4	C21	1.291315
N5	C16	1.329377
N5	H45	1.011264
N5	C21	1.358726
C6	C11	1.526570
C6	C7	1.570338
C6	C8	1.570943
C7	C9	1.531494
C7	C14	1.526376
C7	C13	1.535657
C8	H23	1.095160
C8	C10	1.546204
C8	C12	1.538706
C9	C10	1.520689
C9	H24	1.090680
C9	H25	1.097126
C10	H27	1.090306
C10	H26	1.090412
C11	H28	1.091495
C11	H29	1.085337
C12	C15	1.503674
C12	H30	1.093141
C12	H31	1.093174
C13	H33	1.091231
C13	H32	1.090144
C13	H34	1.090798
C14	H36	1.091400
C14	H37	1.090351
C14	H35	1.090525
C15	C18	1.394097
C15	C17	1.392949
C16	H39	1.075555
C17	H40	1.082652
C17	C19	1.387219
C18	C20	1.386185
C18	H41	1.083889
C19	C22	1.386113
C19	H42	1.082013
C20	H43	1.082169
C20	C22	1.386902
C21	H44	1.076946

Total SCF energy

	Value	Units
Total Energy	-1361.20615451	Eh
Nuclear Repulsion	2117.37787716	Eh
Electronic Energy	-3478.58403167	Eh
One Electron Energy	-6044.81652681	Eh
Two Electron Energy	2566.23249513	Eh
Potential Energy	-2717.70164661	Eh
Kinetic Energy	1356.49549210	Eh
Virial Ratio	2.00347267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.53350	-42.18589	0.34762
y	-1.76999	3.10277	1.33278
z	0.09006	-0.77810	-0.68805
μ [Debye]			3.91350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.20615451	Eh
Dispersion correction	-0.03048356	Eh
Final Single Point Energy	-1361.23663807	Eh
Nuclear Repulsion	2117.37787716	Eh

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