Bifenazate_CONF348_water

Title:	Bifenazate_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344832
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_CONF348_water
O	1.905997	-2.776019	-0.229826
O	2.266679	3.325527	-0.515961
O	2.488154	-1.346811	1.424878
N	2.241839	0.669148	-0.405282
N	2.195739	-0.658813	-0.729486
C	-1.394096	1.406037	-0.132821
C	1.025367	1.355732	-0.351481
C	-0.188219	0.702772	-0.217126
C	-2.663820	0.672593	0.036535
C	1.041844	2.762832	-0.398340
C	-1.360708	2.791223	-0.201879
C	-0.149942	3.464399	-0.333463
C	1.885533	-3.934336	0.636008
C	-2.730529	-0.451239	0.863174
C	-3.826163	1.081716	-0.620084
C	0.623412	-4.703078	0.311423
C	3.146342	-4.737936	0.399973
C	-3.920345	-1.143908	1.028690
C	-5.016287	0.388349	-0.455376
C	-5.069360	-0.727316	0.369561
C	2.214484	-1.583285	0.268203
C	2.350259	4.735424	-0.608960
H	-0.214463	-0.379078	-0.200243
H	-2.273928	3.367414	-0.129335
H	-0.156622	4.545344	-0.371587
H	1.848535	-3.604449	1.674720
H	2.985845	1.152506	-0.886320
H	-1.847571	-0.777553	1.399020
H	-3.796725	1.938190	-1.282344
H	0.611417	-5.037608	-0.727085
H	0.560898	-5.585775	0.947400
H	-0.266712	-4.099709	0.492909
H	3.212048	-5.078276	-0.634746
H	3.147126	-5.618608	1.042341
H	4.040039	-4.157419	0.631759
H	1.782199	-0.921107	-1.618011
H	-3.950667	-2.007022	1.681051
H	-5.903722	0.716822	-0.980771
H	-5.998163	-1.267508	0.497689
H	1.960017	5.225484	0.286240
H	1.818912	5.117281	-1.484122
H	3.405931	4.976537	-0.707242

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	1.328838
O1	C13	1.446301
O2	C10	1.353027
O2	C22	1.415431
O3	C21	1.211904
N4	N5	1.367740
N4	C7	1.397890
N4	H27	1.009246
N5	C21	1.360288
N5	H36	1.014539
C6	C8	1.398509
C6	C11	1.387308
C6	C9	1.476083
C7	C10	1.407976
C7	C8	1.384630
C8	H23	1.082300
C9	C15	1.396271
C9	C14	1.396703
C10	C12	1.384471
C11	H24	1.082234
C11	C12	1.391558
C12	H25	1.081638
C13	C16	1.513033
C13	H26	1.090466
C13	C17	1.513646
C14	H28	1.083156
C14	C18	1.386668
C15	C19	1.387185
C15	H29	1.083052
C16	H32	1.090556
C16	H30	1.091125
C16	H31	1.089738
C17	H35	1.090605
C17	H33	1.091234
C17	H34	1.090055
C18	H37	1.082340
C18	C20	1.388609
C19	H38	1.082347
C19	C20	1.388541
C20	H39	1.082081
C22	H41	1.092727
C22	H42	1.087308
C22	H40	1.092626

Solvation input


CPCM Dielectric	-0.04111998Eh
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	-995.13083340	Eh
Nuclear Repulsion	1742.24635553	Eh
Electronic Energy	-2737.37718893	Eh
One Electron Energy	-4814.60719234	Eh
Two Electron Energy	2077.23000342	Eh
Potential Energy	-1985.90694674	Eh
Kinetic Energy	990.77611334	Eh
Virial Ratio	2.00439526
Dispersion correction	-0.017315434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95536	-1.25681	-0.30145
y	-10.84481	11.04277	0.19796
z	-0.45070	-1.26806	-1.71876
μ [Debye]			4.46386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1308334	Eh
Final Single Point Energy	-995.14814883
CPCM Dielectric	-0.04111998	Eh
Nuclear Repulsion	1742.24635553	Eh
Dispersion correction	-0.017315434	Eh

Report data

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