Bifenazate_CONF78_water

Title:	Bifenazate_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344812
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_CONF78_water
O	2.167011	-2.445698	1.035010
O	2.274610	3.104646	-0.837936
O	2.363130	-1.145217	-0.804457
N	2.179045	1.038294	0.837852
N	2.252903	-0.254195	1.279250
C	-1.373160	1.213708	-0.242696
C	1.010113	1.425674	0.175706
C	-0.200319	0.786766	0.386473
C	-2.645137	0.503854	-0.003407
C	1.055900	2.535729	-0.686237
C	-1.308689	2.309085	-1.093211
C	-0.102119	2.964180	-1.313760
C	2.094031	-3.661346	0.251692
C	-3.847422	1.206665	0.100328
C	-2.677689	-0.886482	0.125822
C	2.536519	-4.779228	1.169187
C	0.682845	-3.858668	-0.265242
C	-5.043103	0.541169	0.325731
C	-3.873392	-1.552078	0.351184
C	-5.061942	-0.841384	0.452819
C	2.258866	-1.285982	0.396875
C	2.413412	4.150143	-1.781836
H	-0.243111	-0.051520	1.070628
H	-2.192622	2.652546	-1.614512
H	-0.081916	3.805563	-1.993178
H	2.792095	-3.583313	-0.584410
H	3.036501	1.351192	0.405907
H	-3.847104	2.286930	0.024342
H	-1.762596	-1.458954	0.030462
H	1.865282	-4.886924	2.022462
H	2.532220	-5.720085	0.619729
H	3.548802	-4.616970	1.539760
H	0.367316	-3.051452	-0.925876
H	-0.029253	-3.931859	0.558307
H	0.631922	-4.786642	-0.835150
H	2.073656	-0.419182	2.259031
H	-5.961879	1.106902	0.411019
H	-3.876401	-2.630653	0.440766
H	-5.994888	-1.360242	0.629996
H	1.815707	5.024139	-1.512323
H	2.138058	3.826229	-2.788575
H	3.463768	4.431137	-1.778962

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	1.326874
O1	C13	1.448003
O2	C10	1.353489
O2	C22	1.415372
O3	C21	1.214036
N4	N5	1.367777
N4	H27	1.009808
N4	C7	1.398178
N5	H36	1.009614
N5	C21	1.357647
C6	C9	1.476170
C6	C11	1.388302
C6	C8	1.397744
C7	C10	1.406152
C7	C8	1.384836
C8	H23	1.082877
C9	C14	1.396493
C9	C15	1.396708
C10	C12	1.385050
C11	C12	1.390540
C11	H24	1.082154
C12	H25	1.081639
C13	C17	1.515785
C13	H26	1.091993
C13	C16	1.512367
C14	H28	1.082934
C14	C18	1.386847
C15	H29	1.083611
C15	C19	1.386907
C16	H32	1.090123
C16	H30	1.090979
C16	H31	1.089557
C17	H33	1.089768
C17	H35	1.090194
C17	H34	1.091180
C18	H37	1.082348
C18	C20	1.388510
C19	H38	1.082293
C19	C20	1.388548
C20	H39	1.082125
C22	H42	1.087296
C22	H40	1.092592
C22	H41	1.092824

Solvation input


CPCM Dielectric	-0.03722115Eh
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	-995.13205797	Eh
Nuclear Repulsion	1770.61737908	Eh
Electronic Energy	-2765.74943705	Eh
One Electron Energy	-4871.70816036	Eh
Two Electron Energy	2105.95872331	Eh
Potential Energy	-1985.91526308	Eh
Kinetic Energy	990.78320511	Eh
Virial Ratio	2.00438931
Dispersion correction	-0.018497439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25231	-0.12241	0.12989
y	-11.29614	11.16150	-0.13464
z	-1.77237	2.28932	0.51695
μ [Debye]			1.39738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13205797	Eh
Final Single Point Energy	-995.15055541
CPCM Dielectric	-0.03722115	Eh
Nuclear Repulsion	1770.61737908	Eh
Dispersion correction	-0.018497439	Eh

Report data

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