oxpoconazole_CONF52_gas

Title:	oxpoconazole_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212258
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_CONF52_gas
Cl	-4.461094	1.247105	-2.619256
O	1.608717	1.409322	-0.642626
O	1.933436	-1.269727	2.471777
N	1.715172	-0.628137	0.303157
N	1.897524	-2.898073	0.895703
N	1.400088	-5.045362	0.944791
C	1.788526	0.827450	0.622016
C	1.164202	-0.824974	-1.062603
C	0.688870	0.609413	-1.330394
C	0.651980	1.249713	1.569218
C	3.157587	1.237554	1.129927
C	2.238062	-1.192458	-2.085479
C	-0.014473	-1.786483	-1.135764
C	0.445706	2.762994	1.648340
C	1.849242	-1.529915	1.295997
C	-1.014399	3.129477	1.945942
C	-1.931615	2.695032	0.836193
C	2.842413	-3.535420	0.128223
C	1.073594	-3.868210	1.381889
C	-1.894438	3.335221	-0.400417
C	-2.785752	1.606694	0.978984
C	2.509824	-4.854976	0.172764
C	-2.669875	2.902612	-1.462839
C	-3.567455	1.154391	-0.074560
C	-3.500539	1.805039	-1.294583
H	0.719901	0.864707	-2.389868
H	-0.339597	0.762894	-0.976056
H	0.838592	0.846204	2.562413
H	-0.269261	0.773090	1.223986
H	3.210695	2.323282	1.212749
H	3.936136	0.914456	0.439422
H	3.357842	0.814736	2.111111
H	2.593334	-2.211577	-1.958039
H	3.087681	-0.512075	-2.028604
H	1.821896	-1.125793	-3.091869
H	0.281763	-2.832389	-1.086850
H	-0.741914	-1.589274	-0.347139
H	-0.525215	-1.644131	-2.089940
H	1.083813	3.192061	2.424590
H	0.738592	3.241013	0.711507
H	-1.090438	4.210417	2.088332
H	-1.327801	2.672117	2.887850
H	3.672374	-3.014902	-0.314987
H	0.246816	-3.638223	2.035762
H	-1.240950	4.187877	-0.542325
H	-2.841753	1.092824	1.931284
H	3.019370	-5.679421	-0.299582
H	-2.629385	3.412947	-2.415327
H	-4.222925	0.304111	0.054849

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	1.728790
O2	C7	1.403647
O2	C9	1.399642
O3	C15	1.207164
N4	C7	1.491907
N4	C8	1.485804
N4	C15	1.347928
N5	C15	1.426332
N5	C18	1.374064
N5	C19	1.362499
N6	C22	1.365206
N6	C19	1.297436
C7	C10	1.538582
C7	C11	1.516736
C8	C9	1.534640
C8	C12	1.527905
C8	C13	1.522868
C9	H27	1.098570
C9	H26	1.090240
C10	C14	1.529323
C10	H29	1.093179
C10	H28	1.088154
C11	H30	1.090177
C11	H31	1.089646
C11	H32	1.087014
C12	H35	1.091082
C12	H34	1.089958
C12	H33	1.086767
C13	H38	1.091592
C13	H37	1.090867
C13	H36	1.088149
C14	C16	1.534530
C14	H39	1.092631
C14	H40	1.091760
C16	C17	1.503852
C16	H42	1.092973
C16	H41	1.092926
C17	C20	1.392993
C17	C21	1.390834
C18	C22	1.361553
C18	H43	1.075272
C19	H44	1.078891
C20	C23	1.384628
C20	H45	1.083608
C21	C24	1.387657
C21	H46	1.083547
C22	H47	1.078173
C23	C25	1.386715
C23	H48	1.081349
C24	C25	1.384296
C24	H49	1.081371

Total SCF energy

	Value	Units
Total Energy	-1513.49203563	Eh
Nuclear Repulsion	2471.31183237	Eh
Electronic Energy	-3984.80386800	Eh
One Electron Energy	-6979.27695330	Eh
Two Electron Energy	2994.47308530	Eh
Potential Energy	-3021.68971038	Eh
Kinetic Energy	1508.19767475	Eh
Virial Ratio	2.00351039
Dispersion correction	-0.030976109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93668	-18.72253	0.21415
y	5.04110	-3.57475	1.46636
z	5.39067	-6.09748	-0.70681
μ [Debye]			4.17323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49203563	Eh
Final Single Point Energy	-1513.52301173
Nuclear Repulsion	2471.31183237	Eh
Dispersion correction	-0.030976109	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License