metconazole_trans_CONF53_gas

Title:	metconazole_trans_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207728
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF53_gas
Cl	4.421591	1.504309	2.305486
O	-1.218074	-0.291001	1.260530
N	-0.570850	-2.038918	-0.927088
N	-0.165374	-2.220246	-2.189135
N	1.344734	-3.058500	-0.761339
C	-1.966750	-0.174832	0.076503
C	-3.474588	0.143785	0.379738
C	-1.586671	1.028128	-0.813282
C	-3.995493	0.639512	-0.986801
C	-2.771465	1.152538	-1.770692
C	-1.896302	-1.538226	-0.634863
C	-0.227811	1.085075	-1.512050
C	-3.584466	1.254387	1.431461
C	-4.286213	-1.040285	0.904512
C	0.943755	1.196665	-0.569376
C	0.340077	-2.552277	-0.088058
C	2.003983	0.299141	-0.624709
C	1.004407	2.213416	0.385451
C	3.074789	0.384090	0.251798
C	2.067618	2.316504	1.268167
C	0.987883	-2.828142	-2.040536
C	3.098522	1.392193	1.199968
H	-1.619062	1.899417	-0.150400
H	-4.752682	1.414371	-0.856345
H	-4.487908	-0.169721	-1.530725
H	-2.597157	0.550096	-2.666006
H	-2.891040	2.180575	-2.114477
H	-2.435352	-1.533781	-1.580836
H	-2.375645	-2.280799	0.002184
H	-0.242925	1.973602	-2.153029
H	-0.093682	0.237969	-2.184973
H	-4.636630	1.491525	1.597249
H	-3.160764	0.943761	2.385512
H	-3.099481	2.185671	1.138969
H	-4.418023	-1.834089	0.168708
H	-3.832626	-1.473993	1.798042
H	-5.288192	-0.708123	1.181077
H	-0.468928	0.311147	1.240144
H	0.228780	-2.534638	0.983724
H	2.003348	-0.485738	-1.368049
H	0.213546	2.952292	0.441558
H	3.878806	-0.336514	0.196733
H	2.096169	3.111538	2.000447
H	1.587635	-3.122148	-2.888021

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	1.727788
O2	C6	1.405678
O2	H38	0.961362
N3	C11	1.446690
N3	C16	1.340633
N3	N4	1.337929
N4	C21	1.312106
N5	C21	1.347870
N5	C16	1.311070
C6	C7	1.570683
C6	C8	1.543791
C6	C11	1.539431
C7	C9	1.544188
C7	C13	1.533503
C7	C14	1.528445
C8	C12	1.529059
C8	C10	1.528348
C8	H23	1.095265
C9	C10	1.541404
C9	H25	1.092330
C9	H24	1.091220
C10	H26	1.093118
C10	H27	1.090572
C11	H29	1.089501
C11	H28	1.088788
C12	C15	1.507864
C12	H30	1.095702
C12	H31	1.090140
C13	H32	1.091224
C13	H34	1.089978
C13	H33	1.089140
C14	H36	1.091897
C14	H37	1.091229
C14	H35	1.090370
C15	C18	1.396122
C15	C17	1.390214
C16	H39	1.077690
C17	C19	1.386400
C17	H40	1.081013
C18	C20	1.385724
C18	H41	1.083765
C19	C22	1.384146
C19	H42	1.081085
C20	C22	1.386277
C20	H43	1.081262
C21	H44	1.079061

Total SCF energy

	Value	Units
Total Energy	-1360.81961445	Eh
Nuclear Repulsion	2052.91520498	Eh
Electronic Energy	-3413.73481943	Eh
One Electron Energy	-5937.85910671	Eh
Two Electron Energy	2524.12428728	Eh
Potential Energy	-2716.95397861	Eh
Kinetic Energy	1356.13436415	Eh
Virial Ratio	2.00345486
Dispersion correction	-0.027861623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.23153	37.76683	-1.46470
y	1.76683	-0.92947	0.83736
z	-7.51554	7.27734	-0.23820
μ [Debye]			4.33095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81961445	Eh
Final Single Point Energy	-1360.84747608
Nuclear Repulsion	2052.91520498	Eh
Dispersion correction	-0.027861623	Eh

Report data

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