Bifenazate_CONF7_water

Title:	Bifenazate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344815
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_CONF7_water
O	2.263127	-1.450963	0.189989
O	2.502316	2.598566	-0.218299
O	1.736548	-3.078285	-1.285263
N	1.993798	0.411348	-1.637666
N	1.925139	-0.923777	-1.939396
C	-1.318741	0.982133	-0.046278
C	0.972247	0.955384	-0.853489
C	-0.298279	0.406278	-0.809287
C	-2.661806	0.369042	-0.012185
C	1.238338	2.125542	-0.120244
C	-1.036093	2.134285	0.675870
C	0.233133	2.701074	0.638788
C	2.144483	-2.327030	1.335214
C	-3.809292	1.164212	0.031386
C	-2.820181	-1.018659	-0.022712
C	3.012962	-1.718854	2.413688
C	0.690269	-2.429644	1.749175
C	-5.072279	0.591980	0.062624
C	-4.083544	-1.591136	0.004361
C	-5.216168	-0.788919	0.047005
C	1.950493	-1.913018	-1.008766
C	2.871517	3.703448	0.585728
H	-0.510567	-0.479123	-1.395724
H	-1.793381	2.593594	1.297606
H	0.424246	3.590418	1.224179
H	2.532244	-3.312631	1.070204
H	2.925032	0.701853	-1.376807
H	-3.717429	2.243190	0.020213
H	-1.947937	-1.661532	-0.033090
H	2.663650	-0.723900	2.694201
H	2.980782	-2.347590	3.302819
H	4.053578	-1.645885	2.096877
H	0.606693	-3.071491	2.626464
H	0.067973	-2.862838	0.965792
H	0.286773	-1.450015	2.010860
H	1.625538	-1.169620	-2.871408
H	-5.946764	1.229135	0.088905
H	-4.181991	-2.669012	0.000890
H	-6.201529	-1.235635	0.068260
H	3.924551	3.889664	0.389137
H	2.743492	3.491269	1.649800
H	2.302778	4.600495	0.330136

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	1.322213
O1	C13	1.446758
O2	C10	1.353147
O2	C22	1.415462
O3	C21	1.216581
N4	C7	1.398025
N4	H27	1.009771
N4	N5	1.370516
N5	C21	1.358423
N5	H36	1.009379
C6	C9	1.476776
C6	C8	1.398261
C6	C11	1.388828
C7	C10	1.406315
C7	C8	1.384813
C8	H23	1.083009
C9	C14	1.396753
C9	C15	1.396749
C10	C12	1.384848
C11	C12	1.390525
C11	H24	1.082130
C12	H25	1.081730
C13	C17	1.515464
C13	H26	1.091787
C13	C16	1.512362
C14	H28	1.082939
C14	C18	1.386925
C15	H29	1.083606
C15	C19	1.387281
C16	H30	1.091164
C16	H32	1.090218
C16	H31	1.089449
C17	H35	1.091312
C17	H33	1.090224
C17	H34	1.090229
C18	H37	1.082304
C18	C20	1.388463
C19	C20	1.388599
C19	H38	1.082368
C20	H39	1.082101
C22	H40	1.087293
C22	H42	1.092467
C22	H41	1.092547

Solvation input


CPCM Dielectric	-0.03533286Eh
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	-995.13054633	Eh
Nuclear Repulsion	1815.01533718	Eh
Electronic Energy	-2810.14588351	Eh
One Electron Energy	-4959.91209482	Eh
Two Electron Energy	2149.76621132	Eh
Potential Energy	-1985.90935038	Eh
Kinetic Energy	990.77880405	Eh
Virial Ratio	2.00439224
Dispersion correction	-0.020356045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57967	-1.99583	0.58385
y	-0.41788	2.00137	1.58349
z	13.29150	-12.01291	1.27860
μ [Debye]			5.38185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13054633	Eh
Final Single Point Energy	-995.15090238
CPCM Dielectric	-0.03533286	Eh
Nuclear Repulsion	1815.01533718	Eh
Dispersion correction	-0.020356045	Eh

Report data

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