Bifenazate_CONF130_octanol

Title:	Bifenazate_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344948
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_CONF130_octanol
O	2.027386	-2.765168	0.148910
O	2.222895	3.005108	-0.686624
O	2.339583	-0.773406	1.171914
N	1.944183	0.427106	-1.258529
N	1.959648	-0.922300	-1.059103
C	-1.531069	1.286352	-0.268057
C	0.833227	1.138656	-0.804703
C	-0.413211	0.549823	-0.670763
C	-2.846851	0.629006	-0.135212
C	0.974718	2.511370	-0.531584
C	-1.372268	2.639395	0.000461
C	-0.127385	3.246457	-0.128499
C	2.322081	-3.507258	1.353755
C	-4.017048	1.285942	-0.521788
C	-2.954795	-0.665370	0.378087
C	1.596862	-4.828668	1.226437
C	3.821187	-3.675637	1.499523
C	-5.253448	0.669788	-0.399095
C	-4.190930	-1.282316	0.499825
C	-5.346619	-0.617592	0.112248
C	2.127242	-1.441032	0.184364
C	2.469539	4.345409	-0.314220
H	-0.525290	-0.501544	-0.904807
H	-2.210713	3.233982	0.339818
H	-0.034000	4.298835	0.104767
H	1.924013	-2.961313	2.211768
H	2.837569	0.865019	-1.087957
H	-3.960079	2.282302	-0.942818
H	-2.065646	-1.190846	0.704879
H	1.769479	-5.424690	2.122611
H	0.520102	-4.686684	1.126606
H	1.952094	-5.404358	0.369927
H	4.042422	-4.246591	2.401990
H	4.334441	-2.717490	1.586612
H	4.241567	-4.216602	0.649692
H	1.798079	-1.517033	-1.856568
H	-6.146570	1.195398	-0.712686
H	-4.251477	-2.283882	0.906430
H	-6.311433	-1.099214	0.207003
H	2.241823	4.524087	0.740230
H	1.902225	5.052097	-0.925836
H	3.530915	4.521311	-0.476193

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	C21	1.328369
O1	C13	1.445405
O2	C22	1.412772
O2	C10	1.351207
O3	C21	1.210813
N4	N5	1.364150
N4	H27	1.009456
N4	C7	1.395165
N5	C21	1.357712
N5	H36	1.007850
C6	C11	1.388541
C6	C9	1.476832
C6	C8	1.397946
C7	C10	1.406754
C7	C8	1.385017
C8	H23	1.082918
C9	C15	1.396616
C9	C14	1.396555
C10	C12	1.384724
C11	C12	1.391003
C11	H24	1.082445
C12	H25	1.081958
C13	C16	1.512705
C13	C17	1.515559
C13	H26	1.092108
C14	C18	1.386861
C14	H28	1.083164
C15	H29	1.083284
C15	C19	1.386893
C16	H32	1.091429
C16	H30	1.090031
C16	H31	1.090659
C17	H33	1.090587
C17	H34	1.090440
C17	H35	1.091593
C18	H37	1.082715
C18	C20	1.388344
C19	H38	1.082649
C19	C20	1.388413
C20	H39	1.082499
C22	H42	1.087978
C22	H40	1.093456
C22	H41	1.093310

Solvation input


CPCM Dielectric	-0.03088759Eh
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	-995.14022084	Eh
Nuclear Repulsion	1747.49068759	Eh
Electronic Energy	-2742.63090843	Eh
One Electron Energy	-4825.37785004	Eh
Two Electron Energy	2082.74694162	Eh
Potential Energy	-1985.92738222	Eh
Kinetic Energy	990.78716139	Eh
Virial Ratio	2.00439354
Dispersion correction	-0.017442876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44511	-4.98402	0.46109
y	-9.75311	9.39820	-0.35491
z	6.02541	-6.45309	-0.42767
μ [Debye]			1.83550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14022084	Eh
Final Single Point Energy	-995.15766371
CPCM Dielectric	-0.03088759	Eh
Nuclear Repulsion	1747.49068759	Eh
Dispersion correction	-0.017442876	Eh

Report data

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