Bifenazate_CONF32_water

Title:	Bifenazate_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344842
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_CONF32_water
O	2.128716	-1.418209	0.288170
O	2.414653	2.571634	-0.142907
O	1.705180	-3.092296	-1.168039
N	1.923320	0.394181	-1.589855
N	1.865481	-0.947402	-1.863412
C	-1.427898	0.998189	-0.100074
C	0.886095	0.950415	-0.836343
C	-0.391871	0.417199	-0.837163
C	-2.778802	0.401796	-0.114786
C	1.143327	2.110911	-0.085327
C	-1.153263	2.138570	0.643946
C	0.123021	2.690298	0.650633
C	2.119038	-2.294333	1.438604
C	-2.952427	-0.983926	-0.133927
C	-3.917694	1.210126	-0.109749
C	3.488823	-2.912687	1.620521
C	1.701575	-1.431537	2.609243
C	-4.221983	-1.542457	-0.148684
C	-5.187341	0.651853	-0.123129
C	-5.346127	-0.727347	-0.143296
C	1.884421	-1.916550	-0.911273
C	2.772434	3.664363	0.682349
H	-0.594958	-0.461357	-1.437002
H	-1.923606	2.600026	1.247794
H	0.307527	3.570536	1.251608
H	1.373120	-3.075999	1.281362
H	2.848834	0.694106	-1.319168
H	-2.087530	-1.635799	-0.118781
H	-3.812744	2.287961	-0.115524
H	3.486263	-3.552750	2.502902
H	3.774319	-3.528418	0.767634
H	4.250645	-2.145071	1.764793
H	2.416430	-0.627055	2.788582
H	1.649038	-2.040814	3.511003
H	0.717105	-0.991603	2.446610
H	1.596237	-1.216734	-2.798097
H	-4.332171	-2.619147	-0.157375
H	-6.055287	1.298371	-0.125858
H	-6.336550	-1.163000	-0.155249
H	2.215088	4.568217	0.425144
H	3.830708	3.846411	0.511410
H	2.619548	3.440213	1.740877

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	1.446093
O1	C21	1.321623
O2	C22	1.415313
O2	C10	1.353459
O3	C21	1.216731
N4	N5	1.370410
N4	H27	1.009853
N4	C7	1.397502
N5	H36	1.009291
N5	C21	1.358740
C6	C11	1.389050
C6	C9	1.476768
C6	C8	1.397928
C7	C10	1.406039
C7	C8	1.384744
C8	H23	1.083011
C9	C14	1.396688
C9	C15	1.396602
C10	C12	1.385045
C11	C12	1.390449
C11	H24	1.082129
C12	H25	1.081680
C13	H26	1.091843
C13	C16	1.513858
C13	C17	1.512973
C14	H28	1.083150
C14	C18	1.387064
C15	C19	1.387030
C15	H29	1.082948
C16	H30	1.090084
C16	H32	1.091064
C16	H31	1.089977
C17	H34	1.089564
C17	H33	1.091041
C17	H35	1.090492
C18	C20	1.388572
C18	H37	1.082349
C19	H38	1.082277
C19	C20	1.388457
C20	H39	1.082069
C22	H40	1.092585
C22	H41	1.087339
C22	H42	1.092748

Solvation input


CPCM Dielectric	-0.03539265Eh
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	-995.13027148	Eh
Nuclear Repulsion	1800.56173011	Eh
Electronic Energy	-2795.69200159	Eh
One Electron Energy	-4931.05982372	Eh
Two Electron Energy	2135.36782213	Eh
Potential Energy	-1985.91287177	Eh
Kinetic Energy	990.78260029	Eh
Virial Ratio	2.00438812
Dispersion correction	-0.019388358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70173	-5.04732	0.65441
y	-0.83798	2.41021	1.57223
z	13.19647	-11.93512	1.26135
μ [Debye]			5.38667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13027148	Eh
Final Single Point Energy	-995.14965983
CPCM Dielectric	-0.03539265	Eh
Nuclear Repulsion	1800.56173011	Eh
Dispersion correction	-0.019388358	Eh

Report data

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