oxpoconazole_CONF65_gas

Title:	oxpoconazole_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435837
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF65_gas
Cl	-3.490761	3.401271	-3.094457
O	1.718235	1.180628	0.712674
O	2.525908	-2.657689	-1.275667
N	1.642673	-0.885130	-0.165888
N	1.681111	-3.036778	0.794521
N	2.041511	-4.572352	2.334899
C	1.344330	-0.121139	1.082747
C	1.827090	0.049624	-1.301100
C	1.365533	1.348006	-0.634319
C	-0.158919	-0.162922	1.402663
C	2.201026	-0.501104	2.278079
C	3.294760	0.186478	-1.710604
C	0.944523	-0.302829	-2.489777
C	-0.614971	0.893954	2.405486
C	1.990293	-2.179674	-0.306755
C	-2.123871	1.155985	2.323237
C	-2.523006	1.725293	0.989753
C	0.446636	-3.423020	1.257496
C	2.598719	-3.787890	1.463815
C	-3.207753	0.966379	0.047095
C	-2.156902	3.022990	0.639474
C	0.698623	-4.364427	2.208913
C	-3.511261	1.471220	-1.209124
C	-2.452433	3.546260	-0.607885
C	-3.126721	2.761477	-1.531190
H	1.885719	2.222162	-1.026325
H	0.286199	1.511096	-0.760242
H	-0.415755	-1.149074	1.788694
H	-0.714333	-0.048906	0.468203
H	1.871893	-1.422443	2.751752
H	2.131422	0.292827	3.021677
H	3.249405	-0.597932	1.996678
H	3.694988	-0.736576	-2.118979
H	3.910145	0.490351	-0.862850
H	3.383128	0.957083	-2.478457
H	1.276516	-1.210820	-2.987731
H	-0.094530	-0.432386	-2.183123
H	0.974671	0.507159	-3.220591
H	-0.364833	0.581715	3.422542
H	-0.085710	1.833079	2.233549
H	-2.406851	1.848438	3.120047
H	-2.675054	0.231012	2.512605
H	-0.470330	-3.048257	0.839007
H	3.657113	-3.695927	1.275314
H	-3.512223	-0.043952	0.293391
H	-1.626678	3.641739	1.354000
H	-0.017609	-4.914430	2.798151
H	-4.043193	0.865399	-1.929710
H	-2.162911	4.556790	-0.861405

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	1.727908
O2	C9	1.402428
O2	C7	1.404050
O3	C15	1.205891
N4	C15	1.347786
N4	C7	1.493914
N4	C8	1.482053
N5	C18	1.373848
N5	C15	1.429346
N5	C19	1.361664
N6	C19	1.297940
N6	C22	1.364717
C7	C11	1.518921
C7	C10	1.537482
C8	C12	1.529862
C8	C13	1.521874
C8	C9	1.530826
C9	H26	1.090143
C9	H27	1.098825
C10	H28	1.089716
C10	C14	1.526638
C10	H29	1.093023
C11	H31	1.090004
C11	H32	1.089798
C11	H30	1.086996
C12	H35	1.091439
C12	H34	1.090745
C12	H33	1.085809
C13	H38	1.091365
C13	H36	1.087486
C13	H37	1.091079
C14	C16	1.533690
C14	H39	1.092916
C14	H40	1.091620
C16	H41	1.092920
C16	C17	1.503862
C16	H42	1.093269
C17	C21	1.393106
C17	C20	1.390479
C18	C22	1.361961
C18	H43	1.075364
C19	H44	1.078975
C20	H45	1.083574
C20	C23	1.387468
C21	C24	1.384577
C21	H46	1.083760
C22	H47	1.078282
C23	C25	1.384327
C23	H48	1.081302
C24	C25	1.386737
C24	H49	1.081326

Total SCF energy

	Value	Units
Total Energy	-1513.49195314	Eh
Nuclear Repulsion	2458.38691453	Eh
Electronic Energy	-3971.87886768	Eh
One Electron Energy	-6953.20852817	Eh
Two Electron Energy	2981.32966049	Eh
Potential Energy	-3021.68887259	Eh
Kinetic Energy	1508.19691945	Eh
Virial Ratio	2.00351084
Dispersion correction	-0.030445705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67106	-13.42365	-0.75258
y	-2.98392	4.47495	1.49102
z	12.54965	-12.21921	0.33044
μ [Debye]			4.32757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49195314	Eh
Final Single Point Energy	-1513.52239885
Nuclear Repulsion	2458.38691453	Eh
Dispersion correction	-0.030445705	Eh

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