Bifenazate_CONF91_water

Title:	Bifenazate_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344808
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_CONF91_water
O	2.116975	-2.749817	-0.159080
O	2.327246	3.060040	-0.648718
O	2.416892	-0.814926	0.975195
N	2.039917	0.519587	-1.381724
N	2.076473	-0.841985	-1.266278
C	-1.385737	1.270927	-0.149814
C	0.946833	1.186512	-0.820351
C	-0.285095	0.574730	-0.657740
C	-2.685824	0.591537	0.019375
C	1.090615	2.539737	-0.465967
C	-1.226097	2.607282	0.192073
C	0.004824	3.235953	0.038298
C	2.204710	-3.548706	1.045002
C	-2.754288	-0.724861	0.480741
C	-3.879806	1.253835	-0.274248
C	0.867849	-3.560067	1.758754
C	2.638468	-4.929375	0.606081
C	-3.977506	-1.358722	0.643142
C	-5.102921	0.620295	-0.111842
C	-5.157562	-0.688821	0.347822
C	2.211719	-1.429617	-0.051611
C	2.569950	4.382023	-0.205064
H	-0.402029	-0.461931	-0.949165
H	-2.051831	3.169364	0.608784
H	0.101093	4.272558	0.332060
H	2.971811	-3.122251	1.694657
H	2.936040	0.947471	-1.198193
H	-1.843840	-1.254824	0.734270
H	-3.852397	2.268963	-0.650630
H	0.945708	-4.160682	2.665409
H	0.548917	-2.560628	2.055348
H	0.090336	-3.999457	1.131728
H	2.758221	-5.564508	1.483593
H	3.595332	-4.903256	0.084207
H	1.897942	-5.396474	-0.045109
H	1.830696	-1.385947	-2.080095
H	-4.008496	-2.376730	1.009373
H	-6.015867	1.149266	-0.353493
H	-6.111882	-1.183196	0.474433
H	2.385634	4.490047	0.866647
H	1.962240	5.111410	-0.745966
H	3.619370	4.586650	-0.402893

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	1.327951
O1	C13	1.447665
O2	C22	1.415406
O2	C10	1.354020
O3	C21	1.214196
N4	H27	1.009854
N4	C7	1.398128
N4	N5	1.366946
N5	C21	1.356104
N5	H36	1.009257
C6	C8	1.397888
C6	C9	1.476625
C6	C11	1.388602
C7	C10	1.406229
C7	C8	1.385051
C8	H23	1.083175
C9	C15	1.396584
C9	C14	1.396585
C10	C12	1.384898
C11	C12	1.390698
C11	H24	1.082322
C12	H25	1.081718
C13	C17	1.512298
C13	H26	1.091952
C13	C16	1.515509
C14	H28	1.083537
C14	C18	1.387233
C15	H29	1.083005
C15	C19	1.386996
C16	H30	1.090332
C16	H31	1.090213
C16	H32	1.091216
C17	H34	1.090240
C17	H33	1.089845
C17	H35	1.091150
C18	C20	1.388709
C18	H37	1.082324
C19	H38	1.082440
C19	C20	1.388546
C20	H39	1.082203
C22	H42	1.087332
C22	H40	1.092797
C22	H41	1.092654

Solvation input


CPCM Dielectric	-0.03717244Eh
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	-995.13197112	Eh
Nuclear Repulsion	1764.48444729	Eh
Electronic Energy	-2759.61641841	Eh
One Electron Energy	-4859.50908571	Eh
Two Electron Energy	2099.89266729	Eh
Potential Energy	-1985.90732900	Eh
Kinetic Energy	990.77535788	Eh
Virial Ratio	2.00439718
Dispersion correction	-0.018187510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29665	-1.11933	0.17732
y	-9.82013	9.46813	-0.35199
z	6.21764	-6.64998	-0.43234
μ [Debye]			1.48702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13197112	Eh
Final Single Point Energy	-995.15015863
CPCM Dielectric	-0.03717244	Eh
Nuclear Repulsion	1764.48444729	Eh
Dispersion correction	-0.018187510	Eh

Report data

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