fenpropidin_CONF13_octanol

Title:	fenpropidin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437584
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_CONF13_octanol
N	1.874150	-1.020715	-0.059203
C	3.069527	-0.253023	-0.343209
C	3.097953	1.151045	0.266322
C	1.659370	-2.082252	-1.022961
C	1.843630	-1.521472	1.300352
C	0.325359	-2.777740	-0.796427
C	0.517516	-2.196169	1.618556
C	0.223765	-3.312050	0.625808
C	2.118384	2.118359	-0.415361
C	4.512985	1.712425	0.173297
C	0.669749	1.730085	-0.328538
C	-3.485472	0.416855	-0.031958
C	-2.033080	0.874017	-0.131377
C	0.000013	1.726533	0.890906
C	-0.051169	1.348598	-1.453596
C	-1.317039	1.302959	0.988374
C	-1.371155	0.930166	-1.357944
C	-4.391955	1.628439	-0.279324
C	-3.797995	-0.165451	1.349907
C	-3.801739	-0.663009	-1.072201
H	3.157476	-0.146266	-1.430239
H	3.975956	-0.799389	-0.022255
H	2.836725	1.091584	1.328436
H	2.469349	-2.835358	-0.990624
H	1.679395	-1.649823	-2.027054
H	1.999289	-0.692861	1.994198
H	2.668295	-2.237159	1.482752
H	-0.485508	-2.065217	-0.980913
H	0.210803	-3.584255	-1.524550
H	0.544856	-2.580343	2.641075
H	-0.282101	-1.449372	1.581442
H	-0.763817	-3.743801	0.807915
H	0.949494	-4.121835	0.763007
H	2.404886	2.224115	-1.466943
H	2.251840	3.107348	0.035532
H	5.227034	1.087842	0.713503
H	4.572391	2.717141	0.595724
H	4.850155	1.773635	-0.864942
H	0.519941	2.038575	1.790463
H	0.432290	1.352266	-2.424415
H	-1.780714	1.303699	1.966434
H	-1.878242	0.631324	-2.266562
H	-4.216446	2.413947	0.458591
H	-4.220623	2.058988	-1.268075
H	-5.445859	1.346203	-0.219132
H	-3.733270	0.577718	2.145617
H	-4.817095	-0.556953	1.367226
H	-3.125623	-0.987877	1.604473
H	-3.739036	-0.294630	-2.096740
H	-3.127869	-1.518252	-0.982751
H	-4.820431	-1.029978	-0.931689

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	1.449766
N1	C2	1.448771
N1	C5	1.449165
C2	H21	1.095795
C2	H22	1.105957
C2	C3	1.530929
C3	C10	1.525161
C3	H23	1.095382
C3	C9	1.536211
C4	C6	1.521383
C4	H24	1.106472
C4	H25	1.093434
C5	H26	1.091901
C5	H27	1.107046
C5	C7	1.521528
C6	C8	1.522682
C6	H28	1.095093
C6	H29	1.092590
C7	H30	1.092649
C7	C8	1.522179
C7	H31	1.094747
C8	H32	1.093110
C8	H33	1.096019
C9	H35	1.095086
C9	C11	1.502278
C9	H34	1.095031
C10	H37	1.091525
C10	H36	1.091692
C10	H38	1.093330
C11	C15	1.389608
C11	C14	1.391259
C12	C13	1.525885
C12	C18	1.533244
C12	C20	1.532396
C12	C19	1.531764
C13	C16	1.396620
C13	C17	1.394906
C14	C16	1.386918
C14	H39	1.084849
C15	C17	1.388019
C15	H40	1.084544
C16	H41	1.082403
C17	H42	1.082604
C18	H44	1.091950
C18	H45	1.092700
C18	H43	1.091945
C19	H48	1.092370
C19	H47	1.091851
C19	H46	1.090708
C20	H50	1.092494
C20	H49	1.090557
C20	H51	1.091853

Solvation input


CPCM Dielectric	-0.01166895Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.54166362	Eh
Nuclear Repulsion	1691.55667321	Eh
Electronic Energy	-2489.09833683	Eh
One Electron Energy	-4439.11243297	Eh
Two Electron Energy	1950.01409614	Eh
Potential Energy	-1591.03355721	Eh
Kinetic Energy	793.49189359	Eh
Virial Ratio	2.00510373
Dispersion correction	-0.028584118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35814	1.62953	0.27138
y	-6.45811	6.18454	-0.27357
z	1.59132	-1.49410	0.09722
μ [Debye]			1.01015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54166362	Eh
Final Single Point Energy	-797.57024774
CPCM Dielectric	-0.01166895	Eh
Nuclear Repulsion	1691.55667321	Eh
Dispersion correction	-0.028584118	Eh

Report data

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