Bifenazate_CONF17_water

Title:	Bifenazate_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344870
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_CONF17_water
O	2.080074	-1.470176	-0.113183
O	2.489124	2.544705	0.150754
O	1.575170	-3.054396	1.416523
N	1.895025	0.440266	1.665650
N	1.794548	-0.883163	2.005897
C	-1.371646	1.024552	-0.008604
C	0.902484	0.979767	0.843746
C	-0.384025	0.468560	0.809358
C	-2.728893	0.443882	-0.034660
C	1.214884	2.098244	0.050895
C	-1.040992	2.119182	-0.796855
C	0.242985	2.652298	-0.765508
C	2.000974	-2.383643	-1.231867
C	-3.856883	1.261461	-0.130962
C	-2.917966	-0.938248	0.034047
C	1.565536	-1.546603	-2.414660
C	3.344191	-3.049740	-1.438782
C	-5.131657	0.715065	-0.157866
C	-4.192528	-1.484695	0.008489
C	-5.306070	-0.660648	-0.087531
C	1.796806	-1.899782	1.103465
C	2.905236	3.588073	-0.710036
H	-0.632644	-0.374190	1.442520
H	-1.771908	2.557424	-1.463843
H	0.472734	3.496688	-1.401419
H	1.239011	-3.136569	-1.021540
H	2.837462	0.706173	1.419073
H	-3.739674	2.337581	-0.165905
H	-2.060044	-1.597255	0.089046
H	2.298417	-0.772823	-2.648608
H	1.456671	-2.181490	-3.293372
H	0.603596	-1.067569	-2.226727
H	3.642229	-3.638527	-0.571101
H	4.122062	-2.311997	-1.641733
H	3.291233	-3.724634	-2.293246
H	1.495767	-1.096625	2.946029
H	-5.991804	1.368483	-0.225334
H	-4.314512	-2.559083	0.056287
H	-6.300521	-1.086753	-0.107198
H	3.956708	3.764208	-0.496083
H	2.351193	4.511900	-0.527729
H	2.801367	3.312174	-1.762224

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	1.446421
O1	C21	1.320998
O2	C22	1.415177
O2	C10	1.353878
O3	C21	1.216660
N4	N5	1.370156
N4	H27	1.009799
N4	C7	1.397042
N5	H36	1.009299
N5	C21	1.359376
C6	C11	1.388844
C6	C9	1.476474
C6	C8	1.397707
C7	C10	1.406128
C7	C8	1.384782
C8	H23	1.083020
C9	C15	1.396693
C9	C14	1.396449
C10	C12	1.384947
C11	C12	1.390609
C11	H24	1.082205
C12	H25	1.081740
C13	H26	1.091660
C13	C16	1.513024
C13	C17	1.513516
C14	C18	1.387199
C14	H28	1.083048
C15	H29	1.083211
C15	C19	1.386999
C16	H31	1.089526
C16	H30	1.091138
C16	H32	1.090927
C17	H35	1.090135
C17	H34	1.091117
C17	H33	1.090123
C18	H37	1.082294
C18	C20	1.388508
C19	C20	1.388614
C19	H38	1.082347
C20	H39	1.082074
C22	H40	1.087379
C22	H42	1.092707
C22	H41	1.092546

Solvation input


CPCM Dielectric	-0.03528560Eh
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	-995.12993920	Eh
Nuclear Repulsion	1806.38822811	Eh
Electronic Energy	-2801.51816731	Eh
One Electron Energy	-4942.68450524	Eh
Two Electron Energy	2141.16633793	Eh
Potential Energy	-1985.91376064	Eh
Kinetic Energy	990.78382143	Eh
Virial Ratio	2.00438654
Dispersion correction	-0.019756029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50296	-4.81196	0.69100
y	-1.51411	3.00860	1.49449
z	-13.08676	11.75880	-1.32795
μ [Debye]			5.37663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1299392	Eh
Final Single Point Energy	-995.14969523
CPCM Dielectric	-0.0352856	Eh
Nuclear Repulsion	1806.38822811	Eh
Dispersion correction	-0.019756029	Eh

Report data

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