Bifenazate_0a

Title:	Bifenazate_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285438
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H21N2O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
Bifenazate_0a
C	1.514459	3.748958	-0.517639
O	1.311052	2.506851	0.160371
C	0.076961	1.895307	0.066384
C	-0.939967	2.316849	-0.769372
C	-2.121690	1.592739	-0.816273
C	-2.314010	0.451983	-0.042210
C	-1.284877	0.064014	0.811504
C	-0.096911	0.768896	0.870206
N	0.927918	0.356092	1.778254
N	1.787365	-0.646066	1.360119
C	2.744745	-0.502020	0.452865
O	2.990046	0.602258	-0.146128
O	3.441636	-1.546386	0.203794
C	4.576909	-1.507791	-0.763331
C	5.798790	-0.995648	-0.038384
C	4.700333	-2.920565	-1.275401
C	-3.582119	-0.313347	-0.102993
C	-4.192196	-0.573107	-1.327991
C	-5.377310	-1.287928	-1.386795
C	-5.969666	-1.750599	-0.221595
C	-5.371041	-1.495380	1.002901
C	-4.184784	-0.782582	1.061991
H	2.517451	4.073249	-0.256947
H	0.789480	4.483321	-0.169590
H	1.434786	3.618731	-1.597176
H	-0.830232	3.199156	-1.383216
H	-2.920622	1.939466	-1.458723
H	-1.402662	-0.804375	1.447607
H	1.423183	1.103434	2.239313
H	1.679288	-1.556668	1.779194
H	4.274082	-0.828573	-1.558680
H	6.058038	-1.652229	0.791909
H	5.653202	0.016919	0.335743
H	6.639048	-0.976317	-0.731884
H	4.945297	-3.607711	-0.466011
H	5.502055	-2.960118	-2.012060
H	3.780376	-3.249865	-1.755355
H	-3.726257	-0.232365	-2.244845
H	-5.836575	-1.488384	-2.346028
H	-6.896731	-2.306842	-0.267520
H	-5.834145	-1.844262	1.916735
H	-3.739050	-0.565102	2.025335
H	2.346860	1.363838	0.034045

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.429651
C1	H25	1.090278
C1	H24	1.089046
C1	H23	1.085872
O2	C3	1.380507
C3	C8	1.394691
C3	C4	1.382146
C4	C5	1.386724
C4	H26	1.080422
C5	C6	1.391936
C5	H27	1.082245
C6	C17	1.482405
C6	C7	1.392287
C7	C8	1.382595
C7	H28	1.082866
C8	N9	1.430116
N9	N10	1.384849
N9	H29	1.008158
N10	C11	1.326814
N10	H30	1.008216
C11	O12	1.279998
C11	O13	1.279998
O12	H43	1.012993
O13	C14	1.491866
C14	C15	1.510242
C14	C16	1.507773
C14	H31	1.088862
C15	H32	1.089814
C15	H34	1.089656
C15	H33	1.089247
C16	H35	1.089628
C16	H36	1.089490
C16	H37	1.088630
C17	C22	1.393045
C17	C18	1.392943
C18	C19	1.385252
C18	H38	1.083432
C19	C20	1.386593
C19	H39	1.082236
C20	C21	1.386679
C20	H40	1.082111
C21	C22	1.385200
C21	H41	1.082255
C22	H42	1.083517

Total SCF energy

	Value	Units
Total Energy	-995.48066469	Eh
Nuclear Repulsion	1748.64029784	Eh
Electronic Energy	-2744.12096253	Eh
One Electron Energy	-4805.90077490	Eh
Two Electron Energy	2061.77981237	Eh
Potential Energy	-1985.87091826	Eh
Kinetic Energy	990.39025357	Eh
Virial Ratio	2.00513980
Dispersion correction	-0.018393155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.96002	-12.46847	3.49155
y	-2.31910	2.80811	0.48901
z	-5.68274	5.57635	-0.10639
μ [Debye]			8.96551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.48066469	Eh
Final Single Point Energy	-995.50214086
Nuclear Repulsion	1748.64029784	Eh
Zero point vibrational energy	0.36329612	Eh
Dispersion correction	-0.018393155	Eh


Total enthalpy	-995.11716874	Eh
Final Gibbs free energy	-995.18587881	Eh

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