metconazole_trans_CONF12_gas

Title:	metconazole_trans_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207746
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_CONF12_gas
Cl	4.987753	2.957904	1.354750
O	-2.576568	-1.654348	0.977085
N	-1.023040	-2.753859	-0.995155
N	0.253539	-2.597595	-1.360834
N	-0.008312	-4.530726	-0.261095
C	-2.207820	-0.787729	-0.080080
C	-3.323099	0.291912	-0.330718
C	-0.959601	0.017339	0.344972
C	-2.847908	1.514802	0.504631
C	-1.580466	1.086407	1.250260
C	-2.011633	-1.737636	-1.261928
C	-0.144509	0.658492	-0.791499
C	-4.695693	-0.195728	0.136653
C	-3.461231	0.684800	-1.806519
C	1.138482	1.249790	-0.278374
C	-1.159074	-3.910023	-0.334187
C	1.289634	2.618310	-0.088421
C	2.210980	0.420528	0.041321
C	2.467312	3.153422	0.412827
C	3.394012	0.936026	0.542327
C	0.823099	-3.685419	-0.899811
C	3.514048	2.304942	0.728504
H	-0.280770	-0.643016	0.893655
H	-3.624147	1.864082	1.187593
H	-2.626217	2.358873	-0.153223
H	-0.899772	1.915438	1.445414
H	-1.825201	0.681559	2.238096
H	-1.703861	-1.215908	-2.164067
H	-2.958956	-2.235112	-1.483160
H	-0.719507	1.438119	-1.294931
H	0.101340	-0.094556	-1.540672
H	-4.738776	-0.377646	1.209089
H	-5.449936	0.558262	-0.096232
H	-4.993779	-1.118889	-0.363861
H	-3.861095	-0.128512	-2.415026
H	-4.159674	1.518280	-1.897460
H	-2.523180	1.007111	-2.258211
H	-2.394891	-1.237633	1.822689
H	-2.099010	-4.252474	0.066791
H	0.475992	3.288037	-0.341696
H	2.119848	-0.647989	-0.115570
H	2.569159	4.220653	0.553307
H	4.219822	0.280504	0.782174
H	1.874934	-3.879566	-1.040468

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	1.729263
O2	C6	1.415839
O2	H38	0.960054
N3	C11	1.442634
N3	C16	1.338693
N3	N4	1.337084
N4	C21	1.311603
N5	C21	1.346754
N5	C16	1.309530
C6	C7	1.572352
C6	C8	1.544945
C6	C11	1.528914
C7	C9	1.555337
C7	C14	1.533437
C7	C13	1.529785
C8	C12	1.538512
C8	C10	1.532294
C8	H23	1.094501
C9	C10	1.531631
C9	H25	1.092874
C9	H24	1.091321
C10	H27	1.095270
C10	H26	1.090285
C11	H29	1.092633
C11	H28	1.086636
C12	C15	1.502996
C12	H30	1.091735
C12	H31	1.090313
C13	H33	1.091613
C13	H34	1.091602
C13	H32	1.088609
C14	H35	1.091626
C14	H36	1.091229
C14	H37	1.089885
C15	C18	1.392886
C15	C17	1.389883
C16	H39	1.077746
C17	C19	1.387271
C17	H40	1.083834
C18	C20	1.384308
C18	H41	1.083812
C19	C22	1.383917
C19	H42	1.081244
C20	C22	1.386723
C20	H43	1.081295
C21	H44	1.078812

Total SCF energy

	Value	Units
Total Energy	-1360.82048495	Eh
Nuclear Repulsion	1989.05962164	Eh
Electronic Energy	-3349.88010659	Eh
One Electron Energy	-5810.24426785	Eh
Two Electron Energy	2460.36416126	Eh
Potential Energy	-2716.96650820	Eh
Kinetic Energy	1356.14602326	Eh
Virial Ratio	2.00344687
Dispersion correction	-0.025790081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.17720	36.54726	-1.62994
y	-0.88078	1.77508	0.89430
z	-6.42014	6.28721	-0.13294
μ [Debye]			4.73767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82048495	Eh
Final Single Point Energy	-1360.84627503
Nuclear Repulsion	1989.05962164	Eh
Dispersion correction	-0.025790081	Eh

Report data

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