Bifenazate_CONF10_water

Title:	Bifenazate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344883
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_CONF10_water
O	2.044542	-1.497401	-0.160375
O	2.516695	2.608844	0.088971
O	1.601150	-3.023407	1.445818
N	2.011553	0.468783	1.574568
N	1.916299	-0.843699	1.954765
C	-1.325499	1.036848	0.032981
C	0.977847	1.006999	0.804421
C	-0.301662	0.477520	0.803063
C	-2.668664	0.423571	0.026586
C	1.244877	2.148346	0.027136
C	-1.041461	2.158857	-0.734630
C	0.235030	2.710906	-0.735316
C	1.780374	-2.411035	-1.249812
C	-2.819931	-0.964529	0.064123
C	-3.819484	1.212851	-0.024808
C	1.241921	-1.561208	-2.380473
C	3.050076	-3.150330	-1.613983
C	-4.079949	-1.544058	0.053959
C	-5.079775	0.633357	-0.037704
C	-5.216447	-0.747810	0.003027
C	1.831820	-1.884743	1.085331
C	2.886651	3.678827	-0.760050
H	-0.517525	-0.383624	1.423172
H	-1.802218	2.602122	-1.363871
H	0.428568	3.576358	-1.354758
H	1.013881	-3.122466	-0.936527
H	2.940106	0.718634	1.265787
H	-1.943693	-1.601319	0.081856
H	-3.731471	2.292222	-0.036291
H	1.012003	-2.194513	-3.236799
H	0.323942	-1.049033	-2.088287
H	1.969936	-0.814678	-2.701913
H	3.835505	-2.458011	-1.921443
H	2.853333	-3.825113	-2.447151
H	3.421346	-3.750124	-0.782773
H	1.693969	-1.026923	2.922053
H	-4.172713	-2.622172	0.077729
H	-5.958204	1.264666	-0.071198
H	-6.199525	-1.199890	-0.005464
H	2.327083	4.589852	-0.535194
H	2.748156	3.426582	-1.814224
H	3.942750	3.864969	-0.579897

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	1.321767
O1	C13	1.446162
O2	C10	1.354032
O2	C22	1.415121
O3	C21	1.216435
N4	N5	1.369756
N4	H27	1.009942
N4	C7	1.396908
N5	C21	1.358979
N5	H36	1.009281
C6	C8	1.397897
C6	C11	1.388815
C6	C9	1.476564
C7	C8	1.384736
C7	C10	1.406467
C8	H23	1.082913
C9	C14	1.396822
C9	C15	1.396421
C10	C12	1.384774
C11	C12	1.390751
C11	H24	1.082210
C12	H25	1.081745
C13	H26	1.091693
C13	C16	1.513450
C13	C17	1.513711
C14	C18	1.386940
C14	H28	1.083332
C15	C19	1.387196
C15	H29	1.083014
C16	H32	1.091163
C16	H31	1.091046
C16	H30	1.089602
C17	H35	1.090185
C17	H34	1.090050
C17	H33	1.091208
C18	H37	1.082359
C18	C20	1.388608
C19	H38	1.082271
C19	C20	1.388510
C20	H39	1.082077
C22	H40	1.092540
C22	H42	1.087405
C22	H41	1.092745

Solvation input


CPCM Dielectric	-0.03519413Eh
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	-995.12956116	Eh
Nuclear Repulsion	1811.20813435	Eh
Electronic Energy	-2806.33769551	Eh
One Electron Energy	-4952.28252952	Eh
Two Electron Energy	2145.94483400	Eh
Potential Energy	-1985.90928215	Eh
Kinetic Energy	990.77972099	Eh
Virial Ratio	2.00439032
Dispersion correction	-0.020130784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01214	-3.42618	0.58596
y	-1.70966	3.20549	1.49583
z	-13.28874	11.91942	-1.36932
μ [Debye]			5.36548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12956116	Eh
Final Single Point Energy	-995.14969194
CPCM Dielectric	-0.03519413	Eh
Nuclear Repulsion	1811.20813435	Eh
Dispersion correction	-0.020130784	Eh

Report data

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