fenpropidin_CONF87_water

Title:	fenpropidin_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437530
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_CONF87_water
N	2.490329	-1.950753	-0.250538
C	1.767230	-0.803387	0.275889
C	2.228988	0.552037	-0.255905
C	3.841853	-2.013399	0.288170
C	1.768837	-3.175250	0.069051
C	4.622120	-3.198619	-0.257714
C	2.458951	-4.408036	-0.491118
C	3.890101	-4.504395	0.018535
C	1.544157	1.696668	0.514937
C	2.028911	0.668342	-1.760744
C	0.044369	1.734029	0.413135
C	-4.307315	1.808816	0.064233
C	-2.790800	1.773155	0.212802
C	-0.599227	2.388445	-0.637004
C	-0.758765	1.111110	1.361776
C	-1.981249	2.404420	-0.735116
C	-2.145505	1.128540	1.264664
C	-4.699509	1.120146	-1.248707
C	-4.786772	3.265098	0.036374
C	-5.017551	1.093383	1.212229
H	1.807510	-0.792225	1.380184
H	0.713161	-0.931754	0.012814
H	3.297020	0.672381	-0.049281
H	3.818588	-2.075695	1.391649
H	4.373440	-1.092565	0.043610
H	0.758994	-3.099887	-0.341168
H	1.653743	-3.294727	1.161466
H	4.766300	-3.075449	-1.335011
H	5.615880	-3.206573	0.194976
H	1.885301	-5.294534	-0.212088
H	2.457929	-4.362178	-1.584080
H	4.411148	-5.346676	-0.441751
H	3.878584	-4.692711	1.097298
H	1.955508	2.641728	0.151072
H	1.828928	1.621053	1.567719
H	0.987896	0.498062	-2.042830
H	2.634971	-0.060465	-2.296596
H	2.312955	1.657712	-2.123091
H	-0.010044	2.900437	-1.388953
H	-0.297179	0.603108	2.200993
H	-2.432584	2.926098	-1.570798
H	-2.716561	0.627955	2.034976
H	-5.783926	1.133102	-1.377708
H	-4.260025	1.613965	-2.116467
H	-4.375967	0.077576	-1.259191
H	-4.522790	3.786415	0.958456
H	-4.357113	3.823391	-0.796447
H	-5.872973	3.305725	-0.068386
H	-6.097574	1.145738	1.065589
H	-4.748501	0.037111	1.268744
H	-4.798225	1.549105	2.179547

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	1.456279
N1	C2	1.454801
N1	C5	1.456736
C2	H21	1.105086
C2	C3	1.527481
C2	H22	1.093960
C3	C10	1.522530
C3	H23	1.094472
C3	C9	1.540575
C4	H25	1.091022
C4	H24	1.105481
C4	C6	1.520379
C5	H27	1.104940
C5	C7	1.519805
C5	H26	1.092585
C6	C8	1.522241
C6	H28	1.093859
C6	H29	1.092040
C7	C8	1.522242
C7	H31	1.093924
C7	H30	1.092159
C8	H33	1.095137
C8	H32	1.092149
C9	H34	1.093044
C9	H35	1.093235
C9	C11	1.503703
C10	H36	1.091916
C10	H38	1.091251
C10	H37	1.088855
C11	C14	1.394729
C11	C15	1.390314
C12	C13	1.524192
C12	C19	1.533432
C12	C20	1.527801
C12	C18	1.533589
C13	C16	1.397289
C13	C17	1.392246
C14	C16	1.385592
C14	H39	1.083836
C15	C17	1.390245
C15	H40	1.084165
C16	H41	1.083612
C17	H42	1.081698
C18	H45	1.091669
C18	H43	1.092140
C18	H44	1.090876
C19	H48	1.091997
C19	H46	1.091647
C19	H47	1.090820
C20	H51	1.091554
C20	H50	1.091463
C20	H49	1.091189

Solvation input


CPCM Dielectric	-0.01327046Eh
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	-797.53197344	Eh
Nuclear Repulsion	1574.63655763	Eh
Electronic Energy	-2372.16853107	Eh
One Electron Energy	-4204.75324378	Eh
Two Electron Energy	1832.58471271	Eh
Potential Energy	-1591.04729033	Eh
Kinetic Energy	793.51531689	Eh
Virial Ratio	2.00506185
Dispersion correction	-0.023695628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92991	0.96336	0.03344
y	-6.04993	5.96070	-0.08923
z	-1.97633	2.34386	0.36754
μ [Debye]			0.96509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53197344	Eh
Final Single Point Energy	-797.55566907
CPCM Dielectric	-0.01327046	Eh
Nuclear Repulsion	1574.63655763	Eh
Dispersion correction	-0.023695628	Eh

Report data

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