Bifenazate_CONF134_octanol

Title:	Bifenazate_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344946
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_CONF134_octanol
O	2.147114	-2.530569	0.813094
O	2.296277	3.138214	-0.669885
O	2.313898	-1.121365	-0.947428
N	2.221763	0.956586	0.842567
N	2.290599	-0.362299	1.191636
C	-1.354164	1.243004	-0.131620
C	1.037728	1.410307	0.256716
C	-0.175769	0.772737	0.454558
C	-2.627272	0.529087	0.090889
C	1.076605	2.571978	-0.535614
C	-1.294153	2.381391	-0.923258
C	-0.086700	3.043426	-1.119969
C	1.969796	-3.683649	-0.040366
C	-2.955069	0.024121	1.350738
C	-3.531979	0.337385	-0.955083
C	2.393879	-4.883937	0.777747
C	0.525106	-3.771673	-0.492946
C	-4.147278	-0.653782	1.557340
C	-4.723803	-0.341417	-0.749116
C	-5.036703	-0.840670	0.507954
C	2.248858	-1.335035	0.242109
C	2.435431	4.241384	-1.541266
H	-0.209221	-0.128003	1.055124
H	-2.190987	2.779922	-1.380111
H	-0.074131	3.932597	-1.736180
H	2.627684	-3.587257	-0.907032
H	3.070711	1.296132	0.414131
H	-2.280019	0.178245	2.183913
H	-3.291864	0.702087	-1.946435
H	2.306103	-5.785875	0.172003
H	3.432352	-4.803586	1.101222
H	1.764190	-5.012461	1.660004
H	0.390061	-4.650989	-1.123758
H	0.221986	-2.902173	-1.076590
H	-0.148852	-3.865540	0.360658
H	2.159687	-0.588848	2.166406
H	-4.384786	-1.030871	2.544091
H	-5.406302	-0.488088	-1.576700
H	-5.966216	-1.371730	0.668413
H	3.489471	4.511157	-1.533021
H	1.853004	5.103976	-1.206370
H	2.146087	3.991704	-2.565731

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	1.328788
O1	C13	1.445486
O2	C10	1.351389
O2	C22	1.412676
O3	C21	1.210324
N4	N5	1.366033
N4	H27	1.009733
N4	C7	1.396790
N5	H36	1.009276
N5	C21	1.359985
C6	C11	1.387882
C6	C8	1.397630
C6	C9	1.476480
C7	C10	1.406690
C7	C8	1.384995
C8	H23	1.083112
C9	C14	1.396303
C9	C15	1.396174
C10	C12	1.384562
C11	H24	1.082522
C11	C12	1.391017
C12	H25	1.081896
C13	C17	1.516478
C13	C16	1.513224
C13	H26	1.092345
C14	H28	1.083341
C14	C18	1.386939
C15	H29	1.083255
C15	C19	1.386953
C16	H31	1.090651
C16	H32	1.091515
C16	H30	1.090010
C17	H35	1.091636
C17	H34	1.090207
C17	H33	1.090577
C18	C20	1.388242
C18	H37	1.082721
C19	C20	1.388303
C19	H38	1.082688
C20	H39	1.082482
C22	H40	1.088047
C22	H41	1.093362
C22	H42	1.093430

Solvation input


CPCM Dielectric	-0.03063994Eh
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	-995.13981527	Eh
Nuclear Repulsion	1768.97562385	Eh
Electronic Energy	-2764.11543912	Eh
One Electron Energy	-4868.39253954	Eh
Two Electron Energy	2104.27710042	Eh
Potential Energy	-1985.92154143	Eh
Kinetic Energy	990.78172617	Eh
Virial Ratio	2.00439864
Dispersion correction	-0.018064425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31817	0.49195	0.17378
y	-11.05196	10.91474	-0.13722
z	-2.42345	2.86891	0.44546
μ [Debye]			1.26442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13981527	Eh
Final Single Point Energy	-995.15787969
CPCM Dielectric	-0.03063994	Eh
Nuclear Repulsion	1768.97562385	Eh
Dispersion correction	-0.018064425	Eh

Report data

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