fenpropidin_CONF4_water

Title:	fenpropidin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437546
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_CONF4_water
N	1.852272	-1.021038	-0.098117
C	3.056338	-0.260019	-0.359238
C	3.097422	1.134115	0.272037
C	1.634631	-2.061527	-1.083144
C	1.805625	-1.548341	1.250440
C	0.289572	-2.742729	-0.884689
C	0.468627	-2.211350	1.546998
C	0.163209	-3.299248	0.526915
C	2.135717	2.126998	-0.399164
C	4.520437	1.676918	0.192301
C	0.681061	1.767901	-0.299772
C	-3.457416	0.420837	0.003673
C	-2.024077	0.935212	-0.080019
C	0.029382	1.748547	0.927709
C	-0.061108	1.420396	-1.425364
C	-1.292316	1.333866	1.037161
C	-1.380559	1.009686	-1.317504
C	-4.375077	1.320783	-0.831400
C	-3.981014	0.399385	1.438124
C	-3.512725	-1.009399	-0.548161
H	3.154436	-0.137780	-1.443175
H	3.954474	-0.818979	-0.038963
H	2.829374	1.061768	1.331429
H	2.433622	-2.826194	-1.054902
H	1.673540	-1.611845	-2.078652
H	1.969706	-0.736434	1.961854
H	2.618436	-2.279488	1.423243
H	-0.511141	-2.019835	-1.070748
H	0.176663	-3.537441	-1.625605
H	0.488397	-2.622371	2.558892
H	-0.322255	-1.454696	1.527906
H	-0.834305	-3.713434	0.690906
H	0.871436	-4.124913	0.654646
H	2.415278	2.228977	-1.452588
H	2.297359	3.109244	0.056062
H	5.222817	1.033193	0.724133
H	4.590788	2.674105	0.629386
H	4.858718	1.747986	-0.844474
H	0.565605	2.037364	1.825118
H	0.409033	1.444803	-2.402074
H	-1.742661	1.317386	2.020696
H	-1.909904	0.728669	-2.220540
H	-5.405886	0.962449	-0.785754
H	-4.364108	2.348172	-0.462392
H	-4.082730	1.341228	-1.882223
H	-3.995317	1.394277	1.886823
H	-5.005404	0.023221	1.449529
H	-3.387816	-0.252804	2.082188
H	-4.531179	-1.400289	-0.492549
H	-3.200936	-1.057976	-1.592454
H	-2.867899	-1.680317	0.024242

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	C4	1.449228
N1	C2	1.448140
N1	C5	1.448734
C2	H21	1.095210
C2	H22	1.105288
C2	C3	1.530949
C3	C10	1.525111
C3	H23	1.095169
C3	C9	1.536621
C4	C6	1.520725
C4	H24	1.106300
C4	H25	1.093053
C5	H26	1.091891
C5	H27	1.106842
C5	C7	1.521542
C6	C8	1.522599
C6	H28	1.094685
C6	H29	1.092370
C7	H30	1.092364
C7	C8	1.522292
C7	H31	1.094707
C8	H32	1.092464
C8	H33	1.095273
C9	H35	1.094608
C9	C11	1.501617
C9	H34	1.094649
C10	H37	1.091043
C10	H36	1.091130
C10	H38	1.092880
C11	C14	1.389881
C11	C15	1.392312
C12	C13	1.525138
C12	C18	1.532759
C12	C20	1.534000
C12	C19	1.527175
C13	C16	1.393733
C13	C17	1.396793
C14	C16	1.389542
C14	H39	1.084571
C15	C17	1.386098
C15	H40	1.084247
C16	H41	1.081861
C17	H42	1.083813
C18	H44	1.091703
C18	H45	1.090923
C18	H43	1.092270
C19	H48	1.091812
C19	H47	1.091331
C19	H46	1.091488
C20	H51	1.092509
C20	H50	1.090926
C20	H49	1.092308

Solvation input


CPCM Dielectric	-0.01356176Eh
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	-797.52749559	Eh
Nuclear Repulsion	1694.82537712	Eh
Electronic Energy	-2492.35287270	Eh
One Electron Energy	-4445.73293125	Eh
Two Electron Energy	1953.38005855	Eh
Potential Energy	-1591.04257351	Eh
Kinetic Energy	793.51507793	Eh
Virial Ratio	2.00505651
Dispersion correction	-0.028799677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29190	1.60236	0.31046
y	-6.91533	6.57056	-0.34477
z	1.35123	-1.27717	0.07407
μ [Debye]			1.19421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52749559	Eh
Final Single Point Energy	-797.55629526
CPCM Dielectric	-0.01356176	Eh
Nuclear Repulsion	1694.82537712	Eh
Dispersion correction	-0.028799677	Eh

Report data

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