Bifenazate_CONF43_water

Title:	Bifenazate_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344822
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_CONF43_water
O	2.034668	-1.429490	-0.334280
O	2.509162	2.509698	0.345248
O	1.662665	-3.185933	1.036814
N	1.969869	0.265424	1.655944
N	1.886998	-1.089101	1.850719
C	-1.350572	0.996225	0.150634
C	0.943140	0.884603	0.936977
C	-0.343102	0.374187	0.892980
C	-2.706954	0.415238	0.100360
C	1.231966	2.072702	0.242738
C	-1.043485	2.159054	-0.543541
C	0.237492	2.697228	-0.491499
C	1.892194	-2.210403	-1.542800
C	-3.300163	-0.130253	1.240327
C	-3.427609	0.396499	-1.095487
C	1.264774	-1.288218	-2.565708
C	3.248741	-2.730225	-1.965747
C	-4.574863	-0.675360	1.186685
C	-4.702295	-0.147589	-1.149173
C	-5.282159	-0.685724	-0.008202
C	1.842695	-1.998624	0.842238
C	2.885825	3.662476	-0.384060
H	-0.565718	-0.545972	1.419354
H	-1.803511	2.671026	-1.119062
H	0.443494	3.608082	-1.037340
H	1.218097	-3.046438	-1.348484
H	2.898913	0.557256	1.387744
H	-2.769181	-0.112576	2.184203
H	-2.980127	0.793380	-1.998384
H	1.112643	-1.829899	-3.499015
H	0.292380	-0.925740	-2.229505
H	1.902302	-0.428380	-2.776839
H	3.685438	-3.380279	-1.207146
H	3.941946	-1.910925	-2.162342
H	3.148348	-3.312139	-2.882016
H	1.654487	-1.409048	2.779211
H	-5.019783	-1.085604	2.084056
H	-5.239685	-0.159678	-2.088584
H	-6.276348	-1.110904	-0.050113
H	2.327130	4.545363	-0.064362
H	2.750869	3.525535	-1.459678
H	3.941650	3.824573	-0.180953

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	1.320970
O1	C13	1.445906
O2	C10	1.353774
O2	C22	1.415155
O3	C21	1.216542
N4	N5	1.370964
N4	H27	1.010059
N4	C7	1.398023
N5	C21	1.358760
N5	H36	1.009220
C6	C8	1.397499
C6	C9	1.476430
C6	C11	1.388651
C7	C8	1.384514
C7	C10	1.406047
C8	H23	1.083199
C9	C15	1.396333
C9	C14	1.396059
C10	C12	1.384960
C11	C12	1.390411
C11	H24	1.082118
C12	H25	1.081681
C13	H26	1.091384
C13	C16	1.513414
C13	C17	1.513050
C14	H28	1.083123
C14	C18	1.387400
C15	H29	1.083041
C15	C19	1.386989
C16	H32	1.091027
C16	H31	1.090859
C16	H30	1.089782
C17	H33	1.090298
C17	H35	1.090070
C17	H34	1.091071
C18	C20	1.388571
C18	H37	1.082372
C19	C20	1.388397
C19	H38	1.082325
C20	H39	1.082103
C22	H40	1.092628
C22	H42	1.087334
C22	H41	1.092666

Solvation input


CPCM Dielectric	-0.03569071Eh
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	-995.12948213	Eh
Nuclear Repulsion	1808.16622209	Eh
Electronic Energy	-2803.29570421	Eh
One Electron Energy	-4946.32506183	Eh
Two Electron Energy	2143.02935762	Eh
Potential Energy	-1985.92030521	Eh
Kinetic Energy	990.79082308	Eh
Virial Ratio	2.00437899
Dispersion correction	-0.019723405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50912	-3.91047	0.59866
y	0.17866	1.46522	1.64388
z	-13.43583	12.25796	-1.17787
μ [Debye]			5.36079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12948213	Eh
Final Single Point Energy	-995.14920553
CPCM Dielectric	-0.03569071	Eh
Nuclear Repulsion	1808.16622209	Eh
Dispersion correction	-0.019723405	Eh

Report data

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