Bifenazate_CONF276_water

Title:	Bifenazate_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344854
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_CONF276_water
O	2.169806	-1.941280	-0.036509
O	2.412777	2.977691	-0.655702
O	1.961446	-2.485372	2.144267
N	2.317067	0.600300	0.535324
N	2.284773	-0.346829	1.521783
C	-1.290168	1.172343	-0.140924
C	1.122314	1.205320	0.149475
C	-0.107896	0.595722	0.333023
C	-2.577422	0.475334	0.048586
C	1.176313	2.444169	-0.519303
C	-1.217742	2.391400	-0.799469
C	0.007315	3.025334	-0.980207
C	1.811532	-3.272415	-0.479648
C	-3.550138	0.489092	-0.953154
C	-2.849920	-0.225697	1.225105
C	0.302648	-3.416260	-0.493270
C	2.418258	-3.432106	-1.855845
C	-4.754291	-0.177949	-0.784964
C	-4.053691	-0.893440	1.393164
C	-5.011846	-0.873708	0.388544
C	2.119067	-1.668888	1.255819
C	2.532834	4.238986	-1.286706
H	-0.165672	-0.359381	0.837764
H	-2.115336	2.876127	-1.160310
H	0.029375	3.983152	-1.482160
H	2.253703	-4.004753	0.198880
H	3.122539	1.202915	0.603994
H	-3.356350	1.007254	-1.884011
H	-2.122370	-0.237338	2.027335
H	-0.154686	-2.678356	-1.154344
H	0.036081	-4.407026	-0.861622
H	-0.132152	-3.308546	0.500324
H	3.500712	-3.307120	-1.834150
H	1.998012	-2.715551	-2.563033
H	2.206915	-4.433629	-2.228850
H	2.057507	-0.053502	2.465366
H	-5.489168	-0.161993	-1.579434
H	-4.245313	-1.425157	2.316137
H	-5.950232	-1.396403	0.518619
H	3.591076	4.488308	-1.278863
H	1.984244	5.016371	-0.749274
H	2.185924	4.209680	-2.322438

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	1.321697
O1	C13	1.447982
O2	C10	1.353549
O2	C22	1.415431
O3	C21	1.216894
N4	H27	1.008288
N4	C7	1.393687
N4	N5	1.367917
N5	H36	1.013923
N5	C21	1.358689
C6	C11	1.387453
C6	C9	1.476062
C6	C8	1.398172
C7	C10	1.408874
C7	C8	1.385177
C8	H23	1.081815
C9	C14	1.396370
C9	C15	1.396387
C10	C12	1.384464
C11	H24	1.082054
C11	C12	1.391152
C12	H25	1.081600
C13	C16	1.515786
C13	C17	1.512460
C13	H26	1.091895
C14	C18	1.386801
C14	H28	1.082839
C15	H29	1.083069
C15	C19	1.386791
C16	H30	1.091181
C16	H32	1.089900
C16	H31	1.090119
C17	H35	1.089425
C17	H33	1.089862
C17	H34	1.090950
C18	H37	1.082350
C18	C20	1.388357
C19	H38	1.082276
C19	C20	1.388421
C20	H39	1.081988
C22	H40	1.087244
C22	H41	1.092754
C22	H42	1.092678

Solvation input


CPCM Dielectric	-0.03768340Eh
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	-995.12956088	Eh
Nuclear Repulsion	1783.29047488	Eh
Electronic Energy	-2778.42003576	Eh
One Electron Energy	-4896.64877014	Eh
Two Electron Energy	2118.22873437	Eh
Potential Energy	-1985.90485384	Eh
Kinetic Energy	990.77529296	Eh
Virial Ratio	2.00439481
Dispersion correction	-0.018790035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66828	0.82947	0.16119
y	-5.34518	6.95861	1.61343
z	-9.02085	7.91677	-1.10408
μ [Debye]			4.98615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12956088	Eh
Final Single Point Energy	-995.14835092
CPCM Dielectric	-0.0376834	Eh
Nuclear Repulsion	1783.29047488	Eh
Dispersion correction	-0.018790035	Eh

Report data

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