Bifenazate_CONF93_water

Title:	Bifenazate_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344807
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_CONF93_water
O	2.125692	-2.726803	-0.019423
O	2.325449	3.099799	-0.767028
O	2.381441	-0.768535	1.083629
N	2.116539	0.511710	-1.323453
N	2.154320	-0.846359	-1.171947
C	-1.352059	1.255343	-0.209191
C	0.994008	1.185632	-0.833720
C	-0.226231	0.556276	-0.654921
C	-2.633279	0.549798	-0.007472
C	1.098986	2.563019	-0.568466
C	-1.230063	2.614275	0.048191
C	-0.012312	3.262736	-0.128701
C	2.127503	-3.496670	1.206482
C	-3.846983	1.164019	-0.324340
C	-2.663329	-0.747233	0.510590
C	0.741261	-3.492833	1.818870
C	2.594541	-4.885444	0.832948
C	-5.050664	0.502695	-0.130321
C	-3.866910	-1.409104	0.703289
C	-5.066728	-0.787211	0.383536
C	2.224741	-1.405905	0.062090
C	2.525291	4.460640	-0.433574
H	-0.315154	-0.498796	-0.882335
H	-2.074694	3.182074	0.416022
H	0.053370	4.318913	0.095641
H	2.844045	-3.052051	1.900253
H	3.000740	0.950606	-1.109967
H	-3.851622	2.162458	-0.743862
H	-1.738373	-1.240902	0.785100
H	0.748650	-4.075133	2.740613
H	0.405937	-2.486514	2.071005
H	0.011260	-3.942361	1.143798
H	1.904508	-5.369661	0.140164
H	2.653108	-5.500225	1.730858
H	3.586397	-4.865704	0.380608
H	1.946071	-1.410551	-1.982865
H	-5.978942	0.995418	-0.389575
H	-3.866790	-2.411413	1.111779
H	-6.006186	-1.302943	0.533679
H	3.571291	4.677713	-0.635954
H	2.323259	4.653795	0.622855
H	1.905406	5.124014	-1.041574

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	1.327112
O1	C13	1.447599
O2	C22	1.415280
O2	C10	1.353429
O3	C21	1.214223
N4	H27	1.009959
N4	C7	1.397886
N4	N5	1.367016
N5	C21	1.356797
N5	H36	1.009588
C6	C8	1.398163
C6	C11	1.388461
C6	C9	1.476485
C7	C10	1.406618
C7	C8	1.384573
C8	H23	1.082960
C9	C14	1.396693
C9	C15	1.396990
C10	C12	1.384912
C11	C12	1.390939
C11	H24	1.082172
C12	H25	1.081736
C13	C17	1.512067
C13	H26	1.091987
C13	C16	1.515487
C14	C18	1.387026
C14	H28	1.083005
C15	H29	1.083794
C15	C19	1.387016
C16	H30	1.090293
C16	H31	1.090272
C16	H32	1.091192
C17	H35	1.090312
C17	H34	1.089784
C17	H33	1.091128
C18	H37	1.082446
C18	C20	1.388584
C19	C20	1.388725
C19	H38	1.082353
C20	H39	1.082175
C22	H40	1.087288
C22	H41	1.092780
C22	H42	1.092697

Solvation input


CPCM Dielectric	-0.03729967Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13212691	Eh
Nuclear Repulsion	1767.92084245	Eh
Electronic Energy	-2763.05296936	Eh
One Electron Energy	-4866.34726315	Eh
Two Electron Energy	2103.29429379	Eh
Potential Energy	-1985.90749036	Eh
Kinetic Energy	990.77536344	Eh
Virial Ratio	2.00439733
Dispersion correction	-0.018390310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77579	-0.59865	0.17714
y	-9.56991	9.22631	-0.34360
z	6.19608	-6.65939	-0.46331
μ [Debye]			1.53374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13212691	Eh
Final Single Point Energy	-995.15051722
CPCM Dielectric	-0.03729967	Eh
Nuclear Repulsion	1767.92084245	Eh
Dispersion correction	-0.018390310	Eh

Report data

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