Bifenazate_CONF356_octanol

Title:	Bifenazate_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344903
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_CONF356_octanol
O	1.973850	-2.802716	-0.211624
O	2.201585	3.308827	-0.483741
O	2.434873	-1.362487	1.467730
N	2.158248	0.659071	-0.359891
N	2.132440	-0.665933	-0.681553
C	-1.474383	1.411890	-0.155811
C	0.947175	1.349108	-0.342066
C	-0.272268	0.701572	-0.232570
C	-2.754559	0.689119	-0.019769
C	0.973094	2.757010	-0.380353
C	-1.430345	2.797882	-0.202108
C	-0.214656	3.464841	-0.317414
C	2.048792	-3.959285	0.649590
C	-3.764392	1.177879	0.811419
C	-2.985521	-0.502928	-0.709326
C	1.146452	-5.003644	0.028314
C	3.487139	-4.422729	0.764588
C	-4.965395	0.498101	0.947948
C	-4.186025	-1.183573	-0.572227
C	-5.182379	-0.685918	0.256472
C	2.199052	-1.599189	0.305880
C	2.304900	4.716383	-0.551556
H	-0.296591	-0.379246	-0.179414
H	-2.343453	3.378230	-0.171546
H	-0.216290	4.545869	-0.361635
H	1.664839	-3.692679	1.636843
H	2.938013	1.148110	-0.771798
H	-3.601813	2.087468	1.376509
H	-2.227169	-0.896414	-1.375359
H	1.486952	-5.287133	-0.969192
H	1.142827	-5.900734	0.647031
H	0.117624	-4.648802	-0.045462
H	4.126414	-3.660116	1.210396
H	3.895098	-4.687945	-0.212556
H	3.540249	-5.307245	1.400121
H	1.804305	-0.938613	-1.601027
H	-5.730592	0.891101	1.605349
H	-4.345110	-2.103196	-1.121035
H	-6.118905	-1.217853	0.364045
H	3.365356	4.945142	-0.633430
H	1.912106	5.198854	0.347368
H	1.791089	5.122287	-1.427174

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	C13	1.443938
O1	C21	1.329287
O2	C22	1.412971
O2	C10	1.350697
O3	C21	1.208940
N4	N5	1.363733
N4	H27	1.008395
N4	C7	1.393975
N5	H36	1.013637
N5	C21	1.360304
C6	C8	1.398401
C6	C11	1.387464
C6	C9	1.476400
C7	C8	1.385039
C7	C10	1.408661
C8	H23	1.082398
C9	C15	1.396355
C9	C14	1.396253
C10	C12	1.384101
C11	H24	1.082360
C11	C12	1.391413
C12	H25	1.081933
C13	H26	1.092322
C13	C17	1.515535
C13	C16	1.513568
C14	H28	1.083102
C14	C18	1.386776
C15	H29	1.083295
C15	C19	1.386825
C16	H31	1.089768
C16	H30	1.091478
C16	H32	1.090799
C17	H35	1.090455
C17	H33	1.090411
C17	H34	1.091595
C18	C20	1.388208
C18	H37	1.082659
C19	H38	1.082684
C19	C20	1.388209
C20	H39	1.082408
C22	H40	1.087934
C22	H41	1.093220
C22	H42	1.093374

Solvation input


CPCM Dielectric	-0.03442571Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13963924	Eh
Nuclear Repulsion	1734.00210233	Eh
Electronic Energy	-2729.14174157	Eh
One Electron Energy	-4798.08090164	Eh
Two Electron Energy	2068.93916007	Eh
Potential Energy	-1985.92245232	Eh
Kinetic Energy	990.78281307	Eh
Virial Ratio	2.00439736
Dispersion correction	-0.017069737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89994	-2.90761	-0.00767
y	-10.78653	10.97971	0.19318
z	-0.31277	-1.28135	-1.59412
μ [Debye]			4.08161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13963924	Eh
Final Single Point Energy	-995.15670898
CPCM Dielectric	-0.03442571	Eh
Nuclear Repulsion	1734.00210233	Eh
Dispersion correction	-0.017069737	Eh

Report data

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