Bifenazate_CONF286_water

Title:	Bifenazate_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344849
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF286_water
O	2.298754	-1.996165	-0.130781
O	2.283100	2.905677	-0.042695
O	1.564693	-2.914375	1.795769
N	1.972777	0.416162	0.808505
N	1.778808	-0.683305	1.595662
C	-1.525986	1.258409	-0.129478
C	0.847817	1.110914	0.365648
C	-0.415853	0.544133	0.334889
C	-2.864099	0.633595	-0.141197
C	1.017433	2.430484	-0.097386
C	-1.341471	2.561242	-0.569883
C	-0.077392	3.142112	-0.555148
C	2.504971	-3.289137	-0.748057
C	-3.998587	1.374802	0.196388
C	-3.030162	-0.709226	-0.486918
C	2.434246	-3.052523	-2.240312
C	3.837898	-3.864460	-0.315622
C	-5.257642	0.793119	0.189628
C	-4.289537	-1.291003	-0.494684
C	-5.409318	-0.543190	-0.155567
C	1.859507	-1.949976	1.114268
C	2.520836	4.230409	-0.481275
H	-0.556048	-0.463772	0.704658
H	-2.175523	3.136074	-0.950614
H	0.034514	4.156096	-0.914686
H	1.693771	-3.956487	-0.450070
H	2.740821	0.989433	1.123978
H	-3.895514	2.412600	0.488044
H	-2.170435	-1.302967	-0.772223
H	3.230276	-2.388102	-2.579689
H	2.546690	-4.002290	-2.762412
H	1.475029	-2.624601	-2.532433
H	3.885586	-4.029607	0.760391
H	4.660488	-3.208086	-0.603546
H	3.993206	-4.827603	-0.802254
H	1.304788	-0.570526	2.484881
H	-6.121458	1.384746	0.463871
H	-4.396115	-2.331269	-0.773892
H	-6.391291	-0.997757	-0.160503
H	1.960506	4.960927	0.107186
H	2.272217	4.358239	-1.537564
H	3.584047	4.413964	-0.346993

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.321067
O1	C13	1.447526
O2	C22	1.415551
O2	C10	1.353038
O3	C21	1.217138
N4	H27	1.008987
N4	N5	1.366041
N4	C7	1.394395
N5	C21	1.357464
N5	H36	1.013965
C6	C11	1.387579
C6	C8	1.399365
C6	C9	1.476847
C7	C10	1.408700
C7	C8	1.385297
C8	H23	1.082708
C9	C15	1.396520
C9	C14	1.396572
C10	C12	1.383692
C11	C12	1.391231
C11	H24	1.082142
C12	H25	1.081644
C13	C16	1.512552
C13	C17	1.514824
C13	H26	1.091878
C14	C18	1.386946
C14	H28	1.082918
C15	C19	1.387282
C15	H29	1.083078
C16	H32	1.090206
C16	H31	1.089628
C16	H30	1.091007
C17	H34	1.091046
C17	H33	1.089657
C17	H35	1.090218
C18	H37	1.082317
C18	C20	1.388484
C19	C20	1.388573
C19	H38	1.082344
C20	H39	1.082094
C22	H40	1.092663
C22	H42	1.087263
C22	H41	1.092657

Solvation input


CPCM Dielectric	-0.03802285Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13035746	Eh
Nuclear Repulsion	1748.82371016	Eh
Electronic Energy	-2743.95406762	Eh
One Electron Energy	-4827.68358232	Eh
Two Electron Energy	2083.72951470	Eh
Potential Energy	-1985.90602296	Eh
Kinetic Energy	990.77566551	Eh
Virial Ratio	2.00439524
Dispersion correction	-0.017394158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.29812	-6.68108	0.61703
y	-4.61007	6.35000	1.73993
z	-8.44945	7.73993	-0.70952
μ [Debye]			5.02704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13035746	Eh
Final Single Point Energy	-995.14775161
CPCM Dielectric	-0.03802285	Eh
Nuclear Repulsion	1748.82371016	Eh
Dispersion correction	-0.017394158	Eh

Report data

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