fenpropidin_CONF3_water

Title:	fenpropidin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437550
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H31N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
fenpropidin_CONF3_water
N	1.901279	-1.020796	-0.303506
C	3.120513	-0.244014	-0.378105
C	3.101006	1.071776	0.403705
C	1.740052	-1.918923	-1.428830
C	1.755186	-1.716690	0.958280
C	0.371577	-2.582244	-1.413043
C	0.393035	-2.384462	1.075450
C	0.140534	-3.318177	-0.100690
C	2.134296	2.108571	-0.191376
C	4.511406	1.651409	0.435923
C	0.676798	1.758440	-0.091422
C	-3.473602	0.440736	0.200105
C	-2.039485	0.954905	0.122243
C	-0.096605	1.515680	-1.223584
C	0.050215	1.650087	1.144533
C	-1.419504	1.116544	-1.119387
C	-1.277662	1.252199	1.250210
C	-3.518782	-0.979780	-0.378507
C	-4.402192	1.347813	-0.614807
C	-3.993560	0.393005	1.635433
H	3.306490	-0.001323	-1.429649
H	3.992376	-0.838075	-0.049267
H	2.800384	0.876258	1.438623
H	2.520811	-2.702483	-1.445195
H	1.858996	-1.345521	-2.351558
H	1.880079	-1.006553	1.778747
H	2.545078	-2.481017	1.087582
H	-0.399596	-1.817116	-1.548850
H	0.293341	-3.266950	-2.260561
H	0.339859	-2.928626	2.021074
H	-0.384522	-1.614628	1.108598
H	-0.872441	-3.724773	-0.059480
H	0.824582	-4.171199	-0.038897
H	2.399957	2.276773	-1.239803
H	2.307442	3.059417	0.322633
H	4.874816	1.864258	-0.572523
H	5.216371	0.959963	0.900245
H	4.544574	2.584519	1.000178
H	0.353572	1.607703	-2.205543
H	0.609242	1.858306	2.050289
H	-1.970071	0.913193	-2.030450
H	-1.707977	1.168504	2.239268
H	-4.532363	-1.383586	-0.322963
H	-3.213423	-1.002453	-1.425740
H	-2.861237	-1.654078	0.175301
H	-5.430170	0.982028	-0.564950
H	-4.394714	2.369809	-0.231139
H	-4.121570	1.384937	-1.668042
H	-5.022497	0.029191	1.641287
H	-3.408625	-0.280383	2.264660
H	-3.993441	1.378456	2.105111

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.447580
N1	C4	1.448786
N1	C5	1.448349
C2	H21	1.095094
C2	H22	1.105074
C2	C3	1.530657
C3	C10	1.525202
C3	H23	1.095288
C3	C9	1.537398
C4	H25	1.092870
C4	C6	1.520844
C4	H24	1.106263
C5	H26	1.092272
C5	H27	1.106727
C5	C7	1.521546
C6	H28	1.094793
C6	H29	1.092351
C6	C8	1.522251
C7	H30	1.092313
C7	H31	1.094686
C7	C8	1.522789
C8	H32	1.092308
C8	H33	1.095165
C9	H35	1.094666
C9	C11	1.502293
C9	H34	1.094562
C10	H38	1.090953
C10	H37	1.091177
C10	H36	1.092856
C11	C15	1.389939
C11	C14	1.392435
C12	C13	1.525491
C12	C19	1.532694
C12	C20	1.527351
C12	C18	1.534503
C13	C17	1.393222
C13	C16	1.397193
C14	C16	1.385723
C14	H39	1.084145
C15	C17	1.390230
C15	H40	1.084555
C16	H41	1.083749
C17	H42	1.081856
C18	H44	1.091080
C18	H43	1.092470
C18	H45	1.092587
C19	H47	1.091665
C19	H48	1.090610
C19	H46	1.092256
C20	H50	1.091571
C20	H49	1.091378
C20	H51	1.091655

Solvation input


CPCM Dielectric	-0.01328082Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.52729880	Eh
Nuclear Repulsion	1693.01782485	Eh
Electronic Energy	-2490.54512365	Eh
One Electron Energy	-4442.09782397	Eh
Two Electron Energy	1951.55270032	Eh
Potential Energy	-1591.03854394	Eh
Kinetic Energy	793.51124514	Eh
Virial Ratio	2.00506112
Dispersion correction	-0.028786960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34399	1.65216	0.30817
y	-6.92738	6.57018	-0.35721
z	0.65748	-0.62376	0.03372
μ [Debye]			1.20220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.5272988	Eh
Final Single Point Energy	-797.55608576
CPCM Dielectric	-0.01328082	Eh
Nuclear Repulsion	1693.01782485	Eh
Dispersion correction	-0.028786960	Eh

Report data

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