Bifenazate_CONF363_water

Title:	Bifenazate_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344827
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_CONF363_water
O	2.040302	-2.845628	-0.158905
O	2.162010	3.270642	-0.452033
O	2.488188	-1.378697	1.502767
N	2.093129	0.626118	-0.316145
N	2.061163	-0.701860	-0.629968
C	-1.538562	1.412129	-0.159757
C	0.883080	1.322538	-0.315569
C	-0.343258	0.686921	-0.215223
C	-2.834315	0.714057	-0.043400
C	0.924797	2.729477	-0.362491
C	-1.478184	2.797473	-0.216905
C	-0.254997	3.451423	-0.320495
C	2.307640	-3.995409	0.676828
C	-3.857201	1.241417	0.748051
C	-3.073493	-0.482848	-0.721672
C	1.515957	-5.139774	0.082823
C	3.796776	-4.275342	0.709375
C	-5.080459	0.596771	0.853947
C	-4.296757	-1.128335	-0.615248
C	-5.307061	-0.590649	0.170883
C	2.216751	-1.628827	0.347502
C	2.273270	4.679361	-0.530007
H	-0.376201	-0.393716	-0.156083
H	-2.385181	3.387496	-0.203538
H	-0.243901	4.531770	-0.372600
H	1.943783	-3.792113	1.686149
H	2.862715	1.107221	-0.757289
H	-3.689680	2.156066	1.303109
H	-2.304546	-0.906481	-1.355957
H	1.662056	-6.034209	0.687379
H	0.447881	-4.921633	0.066041
H	1.841194	-5.366391	-0.933639
H	4.361193	-3.446024	1.135755
H	4.180195	-4.476987	-0.291998
H	3.989565	-5.154000	1.325031
H	1.730393	-0.985434	-1.545095
H	-5.855831	1.020440	1.479070
H	-4.463426	-2.050610	-1.156637
H	-6.261590	-1.093801	0.252090
H	1.774377	5.078024	-1.416619
H	3.335492	4.901907	-0.596155
H	1.866359	5.168909	0.357996

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	1.329732
O1	C13	1.446346
O2	C22	1.415255
O2	C10	1.353356
O3	C21	1.212799
N4	N5	1.364929
N4	H27	1.009124
N4	C7	1.396145
N5	H36	1.013548
N5	C21	1.356069
C6	C9	1.476421
C6	C11	1.387836
C6	C8	1.399198
C7	C10	1.408339
C7	C8	1.384913
C8	H23	1.082755
C9	C14	1.396710
C9	C15	1.396367
C10	C12	1.383793
C11	H24	1.082104
C11	C12	1.390887
C12	H25	1.081660
C13	C16	1.513002
C13	H26	1.091994
C13	C17	1.515568
C14	H28	1.082929
C14	C18	1.386774
C15	H29	1.083080
C15	C19	1.387211
C16	H30	1.089425
C16	H32	1.091022
C16	H31	1.090254
C17	H35	1.090064
C17	H33	1.090016
C17	H34	1.091063
C18	C20	1.388485
C18	H37	1.082347
C19	H38	1.082345
C19	C20	1.388460
C20	H39	1.082073
C22	H41	1.087298
C22	H42	1.092604
C22	H40	1.092661

Solvation input


CPCM Dielectric	-0.04212594Eh
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	-995.13150498	Eh
Nuclear Repulsion	1725.99955129	Eh
Electronic Energy	-2721.13105627	Eh
One Electron Energy	-4782.23062350	Eh
Two Electron Energy	2061.09956723	Eh
Potential Energy	-1985.90477797	Eh
Kinetic Energy	990.77327299	Eh
Virial Ratio	2.00439882
Dispersion correction	-0.016887605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27796	-4.26947	0.00849
y	-10.65204	10.83692	0.18488
z	-0.55377	-1.22074	-1.77452
μ [Debye]			4.53493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13150498	Eh
Final Single Point Energy	-995.14839259
CPCM Dielectric	-0.04212594	Eh
Nuclear Repulsion	1725.99955129	Eh
Dispersion correction	-0.016887605	Eh

Report data

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