oxpoconazole_CONF195_gas

Title:	oxpoconazole_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212360
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF195_gas
Cl	-5.302304	1.354786	-2.058777
O	1.537908	1.475989	-0.212708
O	2.195838	-1.625239	2.423875
N	1.776002	-0.684979	0.397620
N	1.963623	-3.014515	0.649129
N	2.635531	-5.071975	0.230882
C	1.582751	0.687891	0.953540
C	1.983321	-0.623315	-1.069663
C	2.346705	0.858980	-1.171935
C	0.235986	0.767925	1.670223
C	2.750330	1.152082	1.825890
C	3.132958	-1.475900	-1.590008
C	0.702813	-0.887492	-1.861607
C	-0.164437	2.129556	2.234904
C	1.992330	-1.718549	1.238430
C	-0.592218	3.194323	1.217000
C	-1.763854	2.760492	0.379817
C	0.931689	-3.634658	-0.014045
C	2.950711	-3.943863	0.788451
C	-3.041202	2.703297	0.931614
C	-1.612461	2.376228	-0.948508
C	1.373560	-4.898393	-0.261161
C	-4.132120	2.274509	0.193691
C	-2.692479	1.945123	-1.704551
C	-3.949173	1.893345	-1.126098
H	3.416387	1.013201	-0.972145
H	2.120590	1.278771	-2.152765
H	0.269891	0.060412	2.500253
H	-0.538945	0.409827	0.987198
H	3.712556	0.895927	1.381061
H	2.719716	0.718898	2.820428
H	2.709308	2.237227	1.918802
H	3.395930	-1.130502	-2.591719
H	2.880748	-2.530524	-1.676639
H	4.022605	-1.378261	-0.966625
H	0.860731	-0.633244	-2.911103
H	0.418098	-1.935761	-1.832370
H	-0.131304	-0.289974	-1.493301
H	-1.001754	1.956712	2.916716
H	0.636309	2.533186	2.859496
H	0.243600	3.470073	0.575291
H	-0.863384	4.097346	1.770894
H	-0.015919	-3.155979	-0.184118
H	3.877123	-3.719691	1.293960
H	-3.193543	3.005650	1.961384
H	-0.631550	2.411702	-1.403114
H	0.842987	-5.697326	-0.753879
H	-5.117113	2.240722	0.638484
H	-2.556817	1.653783	-2.737209

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	C25	1.729422
O2	C7	1.408277
O2	C9	1.398202
O3	C15	1.206400
N4	C7	1.493708
N4	C8	1.483140
N4	C15	1.349825
N5	C15	1.423948
N5	C18	1.374505
N5	C19	1.362880
N6	C22	1.365580
N6	C19	1.297250
C7	C11	1.529611
C7	C10	1.527683
C8	C9	1.529610
C8	C13	1.528616
C8	C12	1.522933
C9	H26	1.099054
C9	H27	1.090587
C10	C14	1.527495
C10	H29	1.093287
C10	H28	1.091180
C11	H30	1.090581
C11	H32	1.089888
C11	H31	1.085215
C12	H33	1.091732
C12	H35	1.090693
C12	H34	1.087817
C13	H36	1.091340
C13	H38	1.090151
C13	H37	1.086639
C14	C16	1.533902
C14	H39	1.093546
C14	H40	1.092807
C16	C17	1.503933
C16	H42	1.093517
C16	H41	1.089229
C17	C20	1.392612
C17	C21	1.391052
C18	C22	1.361375
C18	H43	1.075183
C19	H44	1.078903
C20	C23	1.385096
C20	H45	1.083998
C21	C24	1.387044
C21	H46	1.081717
C22	H47	1.078227
C23	C25	1.385857
C23	H48	1.081293
C24	C25	1.384402
C24	H49	1.081511

Total SCF energy

	Value	Units
Total Energy	-1513.49098119	Eh
Nuclear Repulsion	2440.89613177	Eh
Electronic Energy	-3954.38711297	Eh
One Electron Energy	-6918.43331173	Eh
Two Electron Energy	2964.04619876	Eh
Potential Energy	-3021.68703228	Eh
Kinetic Energy	1508.19605108	Eh
Virial Ratio	2.00351077
Dispersion correction	-0.030516331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94791	-23.52733	0.42058
y	5.34573	-3.89489	1.45085
z	4.48509	-5.06997	-0.58488
μ [Debye]			4.11735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49098119	Eh
Final Single Point Energy	-1513.52149753
Nuclear Repulsion	2440.89613177	Eh
Dispersion correction	-0.030516331	Eh

Report data

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