oxpoconazole_CONF1_gas

Title:	oxpoconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212431
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_CONF1_gas
Cl	-5.337770	-0.805200	-0.330846
O	3.279728	1.405552	1.048391
O	1.632236	-1.288068	-2.010452
N	2.469675	-0.339629	-0.121820
N	0.483621	-1.590963	-0.075442
N	-0.610937	-2.959995	1.265076
C	2.238995	0.462817	1.116855
C	3.763569	0.023237	-0.739539
C	4.376249	0.786769	0.434186
C	0.917474	1.229412	1.133062
C	2.388715	-0.352779	2.402578
C	4.587488	-1.207788	-1.090316
C	3.624390	0.953677	-1.945488
C	0.670550	2.156598	-0.048598
C	1.566172	-1.055270	-0.829149
C	-0.643686	2.937632	0.081409
C	-1.859284	2.058903	-0.009921
C	-0.841995	-1.510730	-0.430434
C	0.557777	-2.504877	0.938411
C	-2.385835	1.707278	-1.249928
C	-2.460900	1.530422	1.127322
C	-1.496099	-2.336963	0.428130
C	-3.463446	0.842682	-1.359422
C	-3.532839	0.656957	1.039028
C	-4.024102	0.312144	-0.208443
H	4.901698	0.108378	1.121277
H	5.080726	1.554564	0.112882
H	0.921807	1.822733	2.053688
H	0.094834	0.522113	1.244566
H	3.228335	-1.046735	2.353296
H	1.492404	-0.923347	2.632605
H	2.563260	0.331486	3.233103
H	4.652359	-1.890939	-0.242409
H	5.602545	-0.908944	-1.357607
H	4.169789	-1.747007	-1.937617
H	3.085828	1.864873	-1.685767
H	4.618170	1.244457	-2.290913
H	3.110946	0.471972	-2.772494
H	1.492094	2.870746	-0.128122
H	0.653820	1.595951	-0.987861
H	-0.680585	3.692460	-0.707380
H	-0.648222	3.484708	1.028285
H	-1.187408	-0.866159	-1.219296
H	1.500128	-2.817229	1.359496
H	-1.946237	2.114324	-2.153239
H	-2.082277	1.796848	2.106863
H	-2.557880	-2.515420	0.487180
H	-3.860244	0.579176	-2.330316
H	-3.977112	0.242542	1.933292

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	1.728920
O2	C7	1.405902
O2	C9	1.400892
O3	C15	1.205834
N4	C7	1.493803
N4	C8	1.478990
N4	C15	1.352322
N5	C15	1.423713
N5	C18	1.374669
N5	C19	1.366981
N6	C22	1.368269
N6	C19	1.296046
C7	C11	1.529934
C7	C10	1.527857
C8	C13	1.529511
C8	C9	1.528394
C8	C12	1.522271
C9	H26	1.099275
C9	H27	1.090428
C10	C14	1.522158
C10	H28	1.095263
C10	H29	1.090615
C11	H30	1.090397
C11	H32	1.090163
C11	H31	1.087122
C12	H34	1.091372
C12	H33	1.090802
C12	H35	1.087726
C13	H37	1.091545
C13	H36	1.089854
C13	H38	1.086095
C14	C16	1.534318
C14	H40	1.093993
C14	H39	1.091451
C16	C17	1.502726
C16	H42	1.093566
C16	H41	1.092390
C17	C20	1.392305
C17	C21	1.390883
C18	C22	1.359281
C18	H43	1.075679
C19	H44	1.078379
C20	C23	1.385915
C20	H45	1.083930
C21	C24	1.385565
C21	H46	1.083438
C22	H47	1.078292
C23	C25	1.385842
C23	H48	1.081443
C24	C25	1.384348
C24	H49	1.081123

Total SCF energy

	Value	Units
Total Energy	-1513.49318454	Eh
Nuclear Repulsion	2527.33918457	Eh
Electronic Energy	-4040.83236911	Eh
One Electron Energy	-7091.59141644	Eh
Two Electron Energy	3050.75904733	Eh
Potential Energy	-3021.68994802	Eh
Kinetic Energy	1508.19676348	Eh
Virial Ratio	2.00351176
Dispersion correction	-0.033463996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.58238	-34.03468	1.54770
y	12.10524	-10.57976	1.52548
z	2.22218	-1.92478	0.29740
μ [Debye]			5.57512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49318454	Eh
Final Single Point Energy	-1513.52664853
Nuclear Repulsion	2527.33918457	Eh
Dispersion correction	-0.033463996	Eh

Report data

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