oxpoconazole_CONF383_gas

Title:	oxpoconazole_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212281
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_CONF383_gas
Cl	-6.074474	1.815214	-1.968225
O	3.058908	1.530104	-0.209116
O	1.266853	-1.223415	2.278882
N	2.318871	-0.524828	0.393907
N	1.662934	-2.769855	0.668579
N	0.718920	-4.683322	0.114199
C	2.583420	0.840961	0.923178
C	2.648355	-0.600632	-1.047454
C	2.598903	0.894784	-1.366762
C	1.348815	1.550822	1.499252
C	3.701271	0.817648	1.956187
C	4.061195	-1.126354	-1.298765
C	1.627242	-1.339319	-1.902385
C	0.077502	1.517242	0.662033
C	1.734482	-1.442592	1.188333
C	-1.114321	2.096292	1.427761
C	-2.374693	2.047662	0.613228
C	2.685832	-3.658122	0.440608
C	0.502511	-3.457547	0.480812
C	-2.745344	3.110142	-0.204022
C	-3.177485	0.911026	0.612598
C	2.075895	-4.825928	0.095432
C	-3.878525	3.048445	-0.999659
C	-4.313893	0.829500	-0.175826
C	-4.657458	1.903229	-0.981293
H	3.255778	1.158347	-2.197591
H	1.578701	1.198352	-1.633466
H	1.650571	2.592317	1.648021
H	1.137576	1.149090	2.488775
H	3.397174	0.278909	2.851193
H	3.958406	1.836034	2.247946
H	4.595763	0.346486	1.549795
H	4.803667	-0.569696	-0.727477
H	4.309774	-1.021306	-2.355892
H	4.154083	-2.181550	-1.056550
H	1.720695	-2.421654	-1.849762
H	0.606339	-1.059894	-1.639395
H	1.782353	-1.058458	-2.945890
H	0.206714	2.085453	-0.262261
H	-0.169321	0.494020	0.365575
H	-0.895950	3.127554	1.718674
H	-1.248888	1.535310	2.356388
H	3.719196	-3.404856	0.596399
H	-0.462722	-2.993685	0.613423
H	-2.141135	4.009577	-0.219161
H	-2.914681	0.071543	1.245737
H	2.543266	-5.766241	-0.149240
H	-4.155902	3.885020	-1.626007
H	-4.929770	-0.059130	-0.161163

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	1.729079
O2	C7	1.408225
O2	C9	1.398349
O3	C15	1.206653
N4	C7	1.488453
N4	C8	1.480482
N4	C15	1.347187
N5	C15	1.427197
N5	C18	1.373794
N5	C19	1.361895
N6	C22	1.364577
N6	C19	1.297599
C7	C10	1.536234
C7	C11	1.522249
C8	C9	1.529926
C8	C12	1.528286
C8	C13	1.522904
C9	H27	1.097313
C9	H26	1.091433
C10	C14	1.522596
C10	H28	1.094487
C10	H29	1.088653
C11	H31	1.090115
C11	H32	1.089616
C11	H30	1.088003
C12	H34	1.091029
C12	H33	1.089726
C12	H35	1.086616
C13	H38	1.091717
C13	H37	1.090635
C13	H36	1.087636
C14	C16	1.530386
C14	H40	1.093523
C14	H39	1.092648
C16	C17	1.501455
C16	H41	1.093534
C16	H42	1.093232
C17	C21	1.391552
C17	C20	1.390735
C18	C22	1.361962
C18	H43	1.075293
C19	H44	1.079087
C20	C23	1.385981
C20	H45	1.083642
C21	C24	1.385526
C21	H46	1.083819
C22	H47	1.078188
C23	C25	1.385133
C23	H48	1.081253
C24	C25	1.385535
C24	H49	1.081288

Total SCF energy

	Value	Units
Total Energy	-1513.49223255	Eh
Nuclear Repulsion	2394.00011340	Eh
Electronic Energy	-3907.49234595	Eh
One Electron Energy	-6824.55278747	Eh
Two Electron Energy	2917.06044153	Eh
Potential Energy	-3021.69184105	Eh
Kinetic Energy	1508.19960850	Eh
Virial Ratio	2.00350923
Dispersion correction	-0.028693631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.86582	-32.26472	1.60111
y	0.66079	0.36663	1.02742
z	3.26212	-3.79745	-0.53532
μ [Debye]			5.02332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49223255	Eh
Final Single Point Energy	-1513.52092618
Nuclear Repulsion	2394.0001134	Eh
Dispersion correction	-0.028693631	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License