Bifenazate_CONF34_water

Title:	Bifenazate_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344836
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_CONF34_water
O	2.144995	-1.414063	0.294880
O	2.405048	2.553849	-0.134546
O	1.717529	-3.101104	-1.145723
N	1.904164	0.384018	-1.591646
N	1.848638	-0.959205	-1.855812
C	-1.445343	0.998510	-0.103546
C	0.869870	0.942077	-0.835815
C	-0.410638	0.414655	-0.840176
C	-2.799838	0.410564	-0.124233
C	1.131315	2.098677	-0.080461
C	-1.166644	2.136019	0.643584
C	0.112198	2.681589	0.654325
C	2.176336	-2.286308	1.447941
C	-2.982148	-0.973803	-0.156247
C	-3.933795	1.225864	-0.111999
C	3.555914	-2.893015	1.594234
C	1.785074	-1.422358	2.626683
C	-4.255083	-1.524325	-0.176509
C	-5.206844	0.675551	-0.129612
C	-5.374161	-0.702381	-0.162978
C	1.887231	-1.922104	-0.898109
C	2.769961	3.632990	0.705116
H	-0.616013	-0.460945	-1.443512
H	-1.935462	2.598677	1.248465
H	0.299972	3.558390	1.259301
H	1.432978	-3.074799	1.314228
H	2.830446	0.689549	-1.330392
H	-2.121270	-1.631035	-0.147132
H	-3.822297	2.303068	-0.108443
H	3.822581	-3.511450	0.737267
H	4.315553	-2.118965	1.713423
H	3.582876	-3.528329	2.479686
H	1.769081	-2.026955	3.532866
H	0.790557	-0.995388	2.493310
H	2.495099	-0.607919	2.778829
H	1.572182	-1.236612	-2.786033
H	-4.371878	-2.600179	-0.195075
H	-6.070834	1.327373	-0.126740
H	-6.367268	-1.131761	-0.178716
H	2.614176	3.395494	1.760355
H	2.220004	4.544624	0.459793
H	3.829827	3.809349	0.537840

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	1.446148
O1	C21	1.322033
O2	C22	1.415182
O2	C10	1.353700
O3	C21	1.216615
N4	N5	1.370078
N4	H27	1.009753
N4	C7	1.397310
N5	H36	1.009304
N5	C21	1.358624
C6	C11	1.389174
C6	C9	1.476741
C6	C8	1.397900
C7	C10	1.405929
C7	C8	1.384880
C8	H23	1.082991
C9	C14	1.396687
C9	C15	1.396683
C10	C12	1.385026
C11	C12	1.390395
C11	H24	1.082134
C12	H25	1.081682
C13	H26	1.091869
C13	C16	1.514177
C13	C17	1.512920
C14	H28	1.083120
C14	C18	1.387029
C15	C19	1.387014
C15	H29	1.082965
C16	H32	1.090127
C16	H31	1.091059
C16	H30	1.089938
C17	H33	1.089477
C17	H35	1.091144
C17	H34	1.090484
C18	C20	1.388564
C18	H37	1.082334
C19	H38	1.082293
C19	C20	1.388454
C20	H39	1.082070
C22	H41	1.092572
C22	H42	1.087382
C22	H40	1.092796

Solvation input


CPCM Dielectric	-0.03542729Eh
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	-995.13027984	Eh
Nuclear Repulsion	1798.69541416	Eh
Electronic Energy	-2793.82569400	Eh
One Electron Energy	-4927.33291844	Eh
Two Electron Energy	2133.50722443	Eh
Potential Energy	-1985.91232748	Eh
Kinetic Energy	990.78204764	Eh
Virial Ratio	2.00438869
Dispersion correction	-0.019286078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02261	-5.35181	0.67080
y	-0.79998	2.37002	1.57004
z	13.17994	-11.92473	1.25521
μ [Debye]			5.38631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13027984	Eh
Final Single Point Energy	-995.14956592
CPCM Dielectric	-0.03542729	Eh
Nuclear Repulsion	1798.69541416	Eh
Dispersion correction	-0.019286078	Eh

Report data

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