Bifenazate_CONF345_octanol

Title:	Bifenazate_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344905
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_CONF345_octanol
O	2.026491	-2.826223	-0.190861
O	2.186142	3.286316	-0.439793
O	2.422977	-1.382151	1.501870
N	2.122102	0.641666	-0.321018
N	2.094733	-0.681723	-0.642089
C	-1.509058	1.420358	-0.171455
C	0.915088	1.338005	-0.308643
C	-0.310683	0.700137	-0.214675
C	-2.797211	0.709751	-0.044484
C	0.951718	2.745189	-0.358076
C	-1.454566	2.805209	-0.237265
C	-0.231439	3.462581	-0.329932
C	2.178957	-3.985712	0.655848
C	-2.919672	-0.402072	0.791803
C	-3.924992	1.133570	-0.750480
C	1.373863	-5.089477	0.004556
C	3.646560	-4.339524	0.790583
C	-4.129989	-1.066909	0.919899
C	-5.135714	0.469045	-0.622252
C	-5.244385	-0.634124	0.213691
C	2.200748	-1.617835	0.336754
C	2.303570	4.691971	-0.519889
H	-0.345079	-0.381868	-0.194351
H	-2.361808	3.393739	-0.189633
H	-0.222723	4.543858	-0.366927
H	1.757670	-3.765778	1.639356
H	2.906532	1.128508	-0.727223
H	-2.065533	-0.739744	1.366433
H	-3.852039	1.980225	-1.422300
H	1.431298	-5.992063	0.613081
H	0.321143	-4.818099	-0.084645
H	1.753930	-5.333114	-0.989296
H	3.755069	-5.228608	1.412892
H	4.220178	-3.540302	1.260692
H	4.090809	-4.557361	-0.182531
H	1.801006	-0.958676	-1.571506
H	-4.203987	-1.921185	1.580981
H	-5.995604	0.810475	-1.184688
H	-6.189483	-1.152270	0.313883
H	3.367341	4.910331	-0.585799
H	1.900230	5.186615	0.367748
H	1.808521	5.094346	-1.407874

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	1.443806
O1	C21	1.330017
O2	C22	1.412824
O2	C10	1.350296
O3	C21	1.209309
N4	N5	1.362055
N4	H27	1.008637
N4	C7	1.393529
N5	H36	1.013309
N5	C21	1.358557
C6	C9	1.476625
C6	C11	1.387484
C6	C8	1.398817
C7	C10	1.408528
C7	C8	1.384998
C8	H23	1.082742
C9	C15	1.396404
C9	C14	1.396611
C10	C12	1.383945
C11	C12	1.391677
C11	H24	1.082462
C12	H25	1.081945
C13	C16	1.513491
C13	H26	1.092310
C13	C17	1.515650
C14	H28	1.083409
C14	C18	1.386825
C15	H29	1.083277
C15	C19	1.387041
C16	H32	1.091582
C16	H30	1.090075
C16	H31	1.090790
C17	H33	1.090648
C17	H34	1.090319
C17	H35	1.091678
C18	H37	1.082725
C18	C20	1.388492
C19	C20	1.388377
C19	H38	1.082737
C20	H39	1.082462
C22	H40	1.087949
C22	H41	1.093277
C22	H42	1.093388

Solvation input


CPCM Dielectric	-0.03387286Eh
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	-995.13971549	Eh
Nuclear Repulsion	1730.33500860	Eh
Electronic Energy	-2725.47472409	Eh
One Electron Energy	-4790.76857256	Eh
Two Electron Energy	2065.29384847	Eh
Potential Energy	-1985.91918952	Eh
Kinetic Energy	990.77947404	Eh
Virial Ratio	2.00440082
Dispersion correction	-0.017009795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.76315	-3.66490	0.09825
y	-10.73908	10.93124	0.19216
z	-0.44565	-1.18805	-1.63370
μ [Debye]			4.18861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13971549	Eh
Final Single Point Energy	-995.15672528
CPCM Dielectric	-0.03387286	Eh
Nuclear Repulsion	1730.3350086	Eh
Dispersion correction	-0.017009795	Eh

Report data

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