Bifenazate_CONF335_water

Title:	Bifenazate_CONF335_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344838
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_CONF335_water
O	2.241157	-2.547991	0.962585
O	2.193342	3.303463	-0.853036
O	2.431730	-1.743581	-1.142275
N	2.264619	0.765248	-0.081678
N	2.319322	-0.372201	0.673470
C	-1.406744	1.347069	-0.190825
C	1.021011	1.384811	-0.227472
C	-0.171719	0.717136	-0.006173
C	-2.660466	0.603603	0.042336
C	0.985489	2.726236	-0.654056
C	-1.422256	2.672593	-0.600411
C	-0.233385	3.357474	-0.830570
C	2.162526	-3.920444	0.512372
C	-3.758058	1.221446	0.644868
C	-2.779861	-0.735097	-0.337169
C	2.630508	-4.771612	1.672650
C	0.743764	-4.246248	0.091284
C	-4.937244	0.523496	0.859603
C	-3.959269	-1.432838	-0.123498
C	-5.043644	-0.806885	0.476439
C	2.329912	-1.580853	0.054997
C	2.232680	4.662053	-1.247426
H	-0.152768	-0.308161	0.340873
H	-2.360645	3.185137	-0.767514
H	-0.279678	4.387550	-1.157231
H	2.843218	-4.054760	-0.331061
H	3.033695	1.388811	0.111826
H	-3.684563	2.252680	0.967332
H	-1.950043	-1.233389	-0.823360
H	1.975829	-4.663237	2.538622
H	2.624035	-5.820650	1.378506
H	3.647935	-4.517414	1.971336
H	0.048676	-4.118261	0.922450
H	0.690421	-5.285746	-0.233171
H	0.407514	-3.626313	-0.739872
H	2.057122	-0.320343	1.651696
H	-5.773225	1.019762	1.335305
H	-4.032820	-2.466700	-0.435239
H	-5.964191	-1.350772	0.642966
H	1.750882	4.817906	-2.215808
H	3.283554	4.927706	-1.333674
H	1.764379	5.315157	-0.507014

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	1.329266
O1	C13	1.446548
O2	C10	1.353401
O2	C22	1.415224
O3	C21	1.212562
N4	H27	1.008837
N4	C7	1.397024
N4	N5	1.366393
N5	H36	1.014083
N5	C21	1.357741
C6	C8	1.398642
C6	C11	1.387449
C6	C9	1.476118
C7	C10	1.408068
C7	C8	1.384691
C8	H23	1.082605
C9	C14	1.396239
C9	C15	1.396566
C10	C12	1.383934
C11	H24	1.082219
C11	C12	1.391204
C12	H25	1.081622
C13	C17	1.515371
C13	H26	1.092136
C13	C16	1.513188
C14	C18	1.386984
C14	H28	1.082972
C15	C19	1.386903
C15	H29	1.083178
C16	H32	1.090407
C16	H30	1.090989
C16	H31	1.089515
C17	H33	1.091038
C17	H35	1.090048
C17	H34	1.090263
C18	H37	1.082329
C18	C20	1.388542
C19	C20	1.388384
C19	H38	1.082341
C20	H39	1.082105
C22	H41	1.087358
C22	H40	1.092787
C22	H42	1.092731

Solvation input


CPCM Dielectric	-0.04131954Eh
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	-995.13168958	Eh
Nuclear Repulsion	1745.32632797	Eh
Electronic Energy	-2740.45801755	Eh
One Electron Energy	-4820.82916947	Eh
Two Electron Energy	2080.37115191	Eh
Potential Energy	-1985.90622645	Eh
Kinetic Energy	990.77453687	Eh
Virial Ratio	2.00439772
Dispersion correction	-0.017586113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10435	0.02496	-0.07939
y	-9.82511	10.60583	0.78073
z	3.30320	-1.72051	1.58268
μ [Debye]			4.49023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13168958	Eh
Final Single Point Energy	-995.14927569
CPCM Dielectric	-0.04131954	Eh
Nuclear Repulsion	1745.32632797	Eh
Dispersion correction	-0.017586113	Eh

Report data

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