Bifenazate_CONF266_octanol

Title:	Bifenazate_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344929
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_CONF266_octanol
O	2.456221	-1.893434	0.482371
O	2.303460	2.924337	-0.310489
O	1.797564	-3.113066	-1.299088
N	2.075804	0.339158	-0.822424
N	1.937107	-0.872842	-1.432316
C	-1.473137	1.215600	-0.146227
C	0.921393	1.060512	-0.525446
C	-0.332054	0.473326	-0.469531
C	-2.797032	0.563245	-0.099855
C	1.047061	2.434285	-0.239264
C	-1.331037	2.569198	0.123690
C	-0.078565	3.173941	0.077138
C	2.565728	-3.063964	1.322662
C	-3.933016	1.219498	-0.578460
C	-2.947159	-0.724139	0.420227
C	3.611833	-2.737759	2.366373
C	1.214996	-3.385477	1.930465
C	-5.178198	0.610500	-0.537162
C	-4.192480	-1.333477	0.461726
C	-5.314106	-0.669335	-0.016163
C	2.042548	-2.051150	-0.764301
C	2.505507	4.302314	-0.072022
H	-0.436831	-0.577920	-0.706724
H	-2.190368	3.168512	0.395690
H	-0.000764	4.229438	0.302016
H	2.911103	-3.906276	0.719459
H	2.847491	0.876922	-1.186909
H	-3.840698	2.209178	-1.009061
H	-2.086348	-1.249624	0.816198
H	3.314300	-1.889763	2.985934
H	3.753430	-3.596760	3.022271
H	4.575224	-2.510401	1.908101
H	0.841473	-2.549467	2.524858
H	1.303626	-4.250720	2.588361
H	0.471774	-3.628027	1.170121
H	1.528910	-0.914007	-2.359090
H	-6.043451	1.135399	-0.922036
H	-4.286906	-2.329067	0.876681
H	-6.285609	-1.145606	0.016335
H	2.213967	4.588530	0.942125
H	1.963089	4.926120	-0.787680
H	3.571693	4.483684	-0.190493

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	1.445068
O1	C21	1.322948
O2	C10	1.350467
O2	C22	1.412979
O3	C21	1.213952
N4	H27	1.008732
N4	N5	1.363873
N4	C7	1.393274
N5	H36	1.013523
N5	C21	1.358592
C6	C9	1.476623
C6	C11	1.387543
C6	C8	1.399131
C7	C10	1.408881
C7	C8	1.385295
C8	H23	1.082754
C9	C14	1.396492
C9	C15	1.396560
C10	C12	1.383559
C11	C12	1.391606
C11	H24	1.082410
C12	H25	1.081988
C13	H26	1.092075
C13	C16	1.513300
C13	C17	1.515675
C14	H28	1.083239
C14	C18	1.386745
C15	C19	1.387025
C15	H29	1.083477
C16	H30	1.091549
C16	H32	1.090792
C16	H31	1.090016
C17	H34	1.090563
C17	H35	1.090565
C17	H33	1.091666
C18	H37	1.082733
C18	C20	1.388484
C19	H38	1.082730
C19	C20	1.388347
C20	H39	1.082455
C22	H41	1.093397
C22	H42	1.087972
C22	H40	1.093348

Solvation input


CPCM Dielectric	-0.03161096Eh
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	-995.13891121	Eh
Nuclear Repulsion	1757.40841623	Eh
Electronic Energy	-2752.54732744	Eh
One Electron Energy	-4844.69565359	Eh
Two Electron Energy	2092.14832615	Eh
Potential Energy	-1985.91485537	Eh
Kinetic Energy	990.77594416	Eh
Virial Ratio	2.00440359
Dispersion correction	-0.017766818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91939	-3.41213	0.50727
y	-2.79401	4.54145	1.74743
z	10.34905	-9.90999	0.43906
μ [Debye]			4.75772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13891121	Eh
Final Single Point Energy	-995.15667803
CPCM Dielectric	-0.03161096	Eh
Nuclear Repulsion	1757.40841623	Eh
Dispersion correction	-0.017766818	Eh

Report data

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