Bifenazate_CONF288_water

Title:	Bifenazate_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344848
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_CONF288_water
O	2.166123	-1.860290	0.603315
O	2.300590	2.965058	-0.319354
O	1.768399	-3.085214	-1.250767
N	2.121365	0.357950	-0.760644
N	2.029238	-0.854457	-1.383631
C	-1.455023	1.199932	-0.198046
C	0.948125	1.075254	-0.532490
C	-0.298192	0.471454	-0.495536
C	-2.770163	0.528908	-0.159077
C	1.048732	2.454532	-0.266207
C	-1.336191	2.558828	0.058901
C	-0.092992	3.182139	0.019827
C	2.137568	-3.024143	1.463367
C	-3.087785	-0.489122	-1.061128
C	-3.731742	0.899433	0.783535
C	3.490723	-3.704528	1.463485
C	1.740159	-2.519917	2.833162
C	-4.326029	-1.113279	-1.023570
C	-4.970174	0.276204	0.820775
C	-5.273821	-0.733246	-0.082969
C	1.971030	-2.022529	-0.693490
C	2.468923	4.355237	-0.114328
H	-0.382126	-0.591273	-0.684048
H	-2.212568	3.157424	0.270115
H	-0.035635	4.245094	0.211835
H	1.373249	-3.713472	1.098923
H	2.910889	0.898137	-1.080702
H	-2.368697	-0.786058	-1.814489
H	-3.504688	1.670026	1.509608
H	4.268967	-3.033689	1.830529
H	3.460002	-4.572918	2.122000
H	3.773884	-4.055669	0.471480
H	2.474991	-1.819497	3.232961
H	1.672412	-3.361330	3.522293
H	0.766719	-2.029391	2.812060
H	1.693412	-0.885603	-2.339966
H	-4.552281	-1.895007	-1.737122
H	-5.697223	0.575880	1.564431
H	-6.239619	-1.220455	-0.053700
H	1.932520	4.944410	-0.862101
H	3.533625	4.554360	-0.209274
H	2.142010	4.661982	0.882124

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	C13	1.447432
O1	C21	1.321395
O2	C22	1.415263
O2	C10	1.353000
O3	C21	1.216929
N4	N5	1.366210
N4	H27	1.008755
N4	C7	1.393941
N5	H36	1.014064
N5	C21	1.357967
C6	C9	1.476951
C6	C11	1.388071
C6	C8	1.399085
C7	C10	1.408345
C7	C8	1.385369
C8	H23	1.082576
C9	C15	1.396582
C9	C14	1.396769
C10	C12	1.383749
C11	C12	1.391254
C11	H24	1.082111
C12	H25	1.081679
C13	H26	1.091869
C13	C16	1.514580
C13	C17	1.512784
C14	H28	1.082964
C14	C18	1.387166
C15	H29	1.082843
C15	C19	1.386908
C16	H31	1.090269
C16	H30	1.091059
C16	H32	1.089750
C17	H33	1.091057
C17	H34	1.089710
C17	H35	1.090251
C18	H37	1.082333
C18	C20	1.388332
C19	C20	1.388504
C19	H38	1.082326
C20	H39	1.082125
C22	H41	1.087316
C22	H42	1.092649
C22	H40	1.092711

Solvation input


CPCM Dielectric	-0.03807827Eh
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	-995.13019946	Eh
Nuclear Repulsion	1758.18577535	Eh
Electronic Energy	-2753.31597481	Eh
One Electron Energy	-4846.46770402	Eh
Two Electron Energy	2093.15172921	Eh
Potential Energy	-1985.90631612	Eh
Kinetic Energy	990.77611666	Eh
Virial Ratio	2.00439462
Dispersion correction	-0.017612827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79314	-4.37665	0.41649
y	-3.01606	4.87026	1.85420
z	10.10934	-9.61095	0.49839
μ [Debye]			4.99379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13019946	Eh
Final Single Point Energy	-995.14781228
CPCM Dielectric	-0.03807827	Eh
Nuclear Repulsion	1758.18577535	Eh
Dispersion correction	-0.017612827	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License