Bifenazate_CONF24_octanol

Title:	Bifenazate_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344933
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_CONF24_octanol
O	2.259517	-1.500720	0.189583
O	2.489108	2.582699	-0.175671
O	1.564255	-3.071854	-1.278990
N	1.985505	0.396496	-1.598442
N	1.892718	-0.930531	-1.921625
C	-1.343134	0.990930	-0.054523
C	0.959745	0.952368	-0.832114
C	-0.317221	0.416025	-0.810849
C	-2.689018	0.382408	-0.040321
C	1.223863	2.118066	-0.090579
C	-1.059771	2.133789	0.681704
C	0.213213	2.693967	0.660660
C	2.110350	-2.350591	1.347591
C	-2.852214	-1.004102	-0.090333
C	-3.835443	1.177789	0.024183
C	3.340608	-2.141945	2.203132
C	0.824795	-1.973656	2.055588
C	-4.116254	-1.574633	-0.077247
C	-5.099500	0.607499	0.041883
C	-5.246918	-0.771916	-0.009847
C	1.871701	-1.933064	-0.999194
C	2.852775	3.700246	0.608402
H	-0.529811	-0.460276	-1.410355
H	-1.819003	2.591459	1.302530
H	0.402023	3.578914	1.253754
H	2.065244	-3.392546	1.026991
H	2.920106	0.675626	-1.337884
H	-1.982854	-1.650042	-0.120699
H	-3.742380	2.256799	0.039393
H	3.440764	-1.101852	2.518516
H	3.271168	-2.757232	3.100365
H	4.248327	-2.432168	1.672774
H	0.834118	-0.926109	2.363065
H	0.699515	-2.585662	2.949647
H	-0.047065	-2.138228	1.420209
H	1.563723	-1.151863	-2.849924
H	-4.216388	-2.652168	-0.111582
H	-5.972971	1.245595	0.086477
H	-6.233440	-1.217229	0.001220
H	2.725875	3.508188	1.677253
H	2.283211	4.592985	0.336499
H	3.906154	3.887170	0.410532

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	1.444131
O1	C21	1.323070
O2	C10	1.350544
O2	C22	1.412776
O3	C21	1.212292
N4	N5	1.368962
N4	C7	1.395864
N4	H27	1.009595
N5	C21	1.362495
N5	H36	1.009438
C6	C9	1.477127
C6	C8	1.398228
C6	C11	1.388687
C7	C10	1.406586
C7	C8	1.385192
C8	H23	1.082823
C9	C15	1.396811
C9	C14	1.396977
C10	C12	1.384715
C11	C12	1.390946
C11	H24	1.082275
C12	H25	1.081915
C13	C16	1.512950
C13	H26	1.091095
C13	C17	1.515253
C14	H28	1.083489
C14	C18	1.386894
C15	H29	1.083123
C15	C19	1.386861
C16	H30	1.091463
C16	H31	1.090150
C16	H32	1.090625
C17	H33	1.091780
C17	H34	1.090682
C17	H35	1.091298
C18	C20	1.388272
C18	H37	1.082722
C19	H38	1.082639
C19	C20	1.388234
C20	H39	1.082429
C22	H42	1.087980
C22	H41	1.093306
C22	H40	1.093358

Solvation input


CPCM Dielectric	-0.02943854Eh
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	-995.13776098	Eh
Nuclear Repulsion	1812.06272559	Eh
Electronic Energy	-2807.20048657	Eh
One Electron Energy	-4953.86981554	Eh
Two Electron Energy	2146.66932898	Eh
Potential Energy	-1985.92016480	Eh
Kinetic Energy	990.78240383	Eh
Virial Ratio	2.00439588
Dispersion correction	-0.020204208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62774	-2.95826	0.66948
y	-0.25769	1.74600	1.48831
z	13.38188	-12.17357	1.20832
μ [Debye]			5.16135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13776098	Eh
Final Single Point Energy	-995.15796518
CPCM Dielectric	-0.02943854	Eh
Nuclear Repulsion	1812.06272559	Eh
Dispersion correction	-0.020204208	Eh

Report data

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