Bifenazate_CONF130_water

Title:	Bifenazate_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344879
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_CONF130_water
O	1.995609	-2.757314	0.150808
O	2.233756	3.011604	-0.688557
O	2.318404	-0.762770	1.166824
N	1.959383	0.430925	-1.271576
N	1.979391	-0.920358	-1.070209
C	-1.515916	1.277834	-0.265270
C	0.847624	1.138018	-0.806363
C	-0.395981	0.544476	-0.668959
C	-2.830570	0.618416	-0.131460
C	0.985909	2.510677	-0.533080
C	-1.360765	2.631884	0.001247
C	-0.118055	3.242640	-0.128507
C	2.292813	-3.500197	1.357221
C	-4.003517	1.282335	-0.498034
C	-2.934994	-0.684014	0.362308
C	1.578236	-4.826053	1.225346
C	3.792030	-3.660299	1.505023
C	-5.239361	0.665106	-0.374372
C	-4.170655	-1.302210	0.484382
C	-5.329237	-0.630390	0.117370
C	2.113799	-1.435283	0.176422
C	2.465932	4.359094	-0.322737
H	-0.505688	-0.507123	-0.902991
H	-2.200625	3.225325	0.338160
H	-0.027416	4.295365	0.103018
H	1.888089	-2.957955	2.213888
H	2.850762	0.865726	-1.079303
H	-3.950642	2.285841	-0.901626
H	-2.043845	-1.216750	0.670745
H	1.756769	-5.421004	2.120683
H	0.500915	-4.692561	1.125028
H	1.941376	-5.395251	0.368167
H	4.011119	-4.227713	2.409732
H	4.301851	-2.700713	1.589507
H	4.214120	-4.203928	0.658325
H	1.782202	-1.516314	-1.861240
H	-6.134451	1.196690	-0.670710
H	-4.228170	-2.310200	0.874494
H	-6.293331	-1.112507	0.212870
H	2.232422	4.539225	0.729483
H	1.890108	5.053467	-0.939235
H	3.525026	4.544724	-0.484075

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	1.327551
O1	C13	1.447632
O2	C22	1.415436
O2	C10	1.353596
O3	C21	1.214509
N4	N5	1.366351
N4	H27	1.010236
N4	C7	1.397287
N5	C21	1.355471
N5	H36	1.009840
C6	C11	1.388724
C6	C9	1.476839
C6	C8	1.398225
C7	C10	1.406414
C7	C8	1.384820
C8	H23	1.082898
C9	C15	1.396795
C9	C14	1.396771
C10	C12	1.384986
C11	C12	1.390751
C11	H24	1.082149
C12	H25	1.081688
C13	C16	1.511921
C13	C17	1.514969
C13	H26	1.091653
C14	C18	1.386930
C14	H28	1.082916
C15	H29	1.083092
C15	C19	1.387057
C16	H32	1.091152
C16	H30	1.089711
C16	H31	1.090185
C17	H33	1.090164
C17	H34	1.089890
C17	H35	1.091142
C18	H37	1.082397
C18	C20	1.388596
C19	H38	1.082377
C19	C20	1.388651
C20	H39	1.082143
C22	H42	1.087276
C22	H40	1.092768
C22	H41	1.092610

Solvation input


CPCM Dielectric	-0.03737348Eh
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	-995.13205011	Eh
Nuclear Repulsion	1749.19316587	Eh
Electronic Energy	-2744.32521598	Eh
One Electron Energy	-4828.95926136	Eh
Two Electron Energy	2084.63404537	Eh
Potential Energy	-1985.91083640	Eh
Kinetic Energy	990.77878628	Eh
Virial Ratio	2.00439378
Dispersion correction	-0.017482900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32237	-4.93847	0.38390
y	-9.72460	9.33643	-0.38817
z	6.04494	-6.50992	-0.46498
μ [Debye]			1.82278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13205011	Eh
Final Single Point Energy	-995.14953301
CPCM Dielectric	-0.03737348	Eh
Nuclear Repulsion	1749.19316587	Eh
Dispersion correction	-0.017482900	Eh

Report data

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