metconazole_cis_CONF13_gas

Title:	metconazole_cis_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207793
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_cis_CONF13_gas
Cl	4.993077	2.783307	1.350403
O	-2.307561	-0.909355	-1.886317
N	-1.140015	-2.784418	0.082281
N	-0.679745	-3.086835	-1.135513
N	0.726445	-3.848965	0.425977
C	-2.264238	-0.656814	-0.510892
C	-3.470168	0.260015	-0.137621
C	-0.992615	0.126630	-0.021543
C	-2.943803	1.024295	1.080163
C	-1.508505	1.373316	0.711510
C	-2.345893	-1.999048	0.247290
C	0.029453	0.432927	-1.116918
C	-4.767063	-0.486699	0.162197
C	-3.751100	1.244396	-1.280203
C	1.279835	1.029255	-0.534688
C	-0.285001	-3.244569	1.001685
C	2.205500	0.217697	0.117778
C	1.535499	2.394118	-0.592943
C	3.345863	0.745979	0.698481
C	2.671997	2.942557	-0.017090
C	0.440519	-3.724302	-0.881883
C	3.571470	2.112144	0.628668
H	-0.474374	-0.486289	0.724159
H	-2.962029	0.386030	1.971222
H	-3.554764	1.898164	1.315189
H	-1.487306	2.247435	0.055767
H	-0.894413	1.625444	1.576141
H	-3.192213	-2.587157	-0.110324
H	-2.472436	-1.842252	1.319140
H	-0.406291	1.110031	-1.855080
H	0.290626	-0.482420	-1.652687
H	-4.699608	-1.119302	1.049136
H	-5.571891	0.226347	0.348280
H	-5.075155	-1.109220	-0.679689
H	-4.481132	1.984622	-0.946611
H	-2.864778	1.783839	-1.612813
H	-4.164167	0.738567	-2.150511
H	-1.695438	-1.630174	-2.093670
H	-0.437729	-3.122396	2.063008
H	2.037594	-0.852777	0.170823
H	0.837434	3.048302	-1.101201
H	4.056417	0.101339	1.197158
H	2.856714	4.006451	-0.073473
H	1.067048	-4.111667	-1.669662

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	1.729835
O2	C6	1.399088
O2	H38	0.968127
N3	C11	1.448508
N3	C16	1.337195
N3	N4	1.336535
N4	C21	1.313653
N5	C21	1.344542
N5	C16	1.311395
C6	C8	1.571710
C6	C7	1.560184
C6	C11	1.543729
C7	C14	1.534087
C7	C9	1.531072
C7	C13	1.526240
C8	C10	1.535492
C8	C12	1.529146
C8	H23	1.095589
C9	C10	1.522433
C9	H24	1.096221
C9	H25	1.091860
C10	H26	1.092947
C10	H27	1.090075
C11	H28	1.090879
C11	H29	1.090624
C12	C15	1.502682
C12	H30	1.092349
C12	H31	1.092300
C13	H32	1.091512
C13	H34	1.091433
C13	H33	1.091242
C14	H35	1.091863
C14	H36	1.089585
C14	H37	1.088082
C15	C17	1.393267
C15	C18	1.389823
C16	H39	1.079193
C17	C19	1.384459
C17	H40	1.084860
C18	C20	1.387090
C18	H41	1.083318
C19	C22	1.386427
C19	H42	1.081262
C20	C22	1.384067
C20	H43	1.081282
C21	H44	1.078511

Total SCF energy

	Value	Units
Total Energy	-1360.82773601	Eh
Nuclear Repulsion	1997.70871718	Eh
Electronic Energy	-3358.53645319	Eh
One Electron Energy	-5827.50387311	Eh
Two Electron Energy	2468.96741992	Eh
Potential Energy	-2716.97208441	Eh
Kinetic Energy	1356.14434841	Eh
Virial Ratio	2.00345346
Dispersion correction	-0.025980416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.22405	36.91671	-1.30735
y	-1.82081	1.73934	-0.08148
z	-3.94974	4.43789	0.48814
μ [Debye]			3.55314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82773601	Eh
Final Single Point Energy	-1360.85371642
Nuclear Repulsion	1997.70871718	Eh
Dispersion correction	-0.025980416	Eh

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