fenpropidin_CONF6_water

Title:	fenpropidin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437543
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_CONF6_water
N	1.973490	-1.063549	-0.072341
C	3.196343	-0.297962	-0.180468
C	3.083326	1.161920	0.263130
C	1.947453	-2.221088	-0.944114
C	1.661184	-1.433358	1.293330
C	0.571254	-2.870346	-0.945714
C	0.276682	-2.054888	1.397633
C	0.146394	-3.252518	0.465898
C	2.118816	1.980636	-0.609451
C	4.469942	1.796155	0.223228
C	0.659208	1.658126	-0.448427
C	-3.506157	0.472407	0.083259
C	-2.071995	0.957201	-0.096320
C	-0.089210	1.115708	-1.489997
C	0.002412	1.888198	0.754543
C	-1.418512	0.767471	-1.316526
C	-1.334261	1.545552	0.928196
C	-4.412467	1.079752	-0.992815
C	-4.076299	0.842807	1.451322
C	-3.518739	-1.056850	-0.046674
H	3.506831	-0.300049	-1.230861
H	4.021221	-0.775494	0.378772
H	2.731419	1.203867	1.299582
H	2.703545	-2.973056	-0.650465
H	2.204156	-1.901948	-1.957253
H	1.709702	-0.548324	1.930922
H	2.409947	-2.143837	1.692381
H	-0.153261	-2.168206	-1.370864
H	0.584884	-3.747157	-1.597038
H	0.089486	-2.348117	2.433170
H	-0.474729	-1.302161	1.140170
H	-0.877408	-3.633689	0.470290
H	0.785214	-4.064870	0.828381
H	2.407081	1.861761	-1.658656
H	2.269755	3.038332	-0.370901
H	5.177570	1.251014	0.849953
H	4.443873	2.827958	0.576606
H	4.870018	1.806724	-0.793696
H	0.385538	0.932005	-2.447122
H	0.542330	2.330858	1.584446
H	-1.948033	0.320766	-2.150018
H	-1.788756	1.738891	1.890655
H	-5.437314	0.722367	-0.871002
H	-4.430954	2.169242	-0.926577
H	-4.094247	0.812974	-2.001311
H	-4.100596	1.923262	1.606080
H	-5.101675	0.478060	1.533975
H	-3.508134	0.397804	2.270109
H	-4.531728	-1.445808	0.078989
H	-3.157501	-1.385896	-1.022579
H	-2.887179	-1.521129	0.714124

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	1.446784
N1	C5	1.448914
N1	C4	1.449332
C2	C3	1.529970
C2	H21	1.095323
C2	H22	1.105084
C3	C10	1.525303
C3	H23	1.095368
C3	C9	1.536871
C4	H25	1.092793
C4	C6	1.521664
C4	H24	1.106056
C5	C7	1.521192
C5	H26	1.091862
C5	H27	1.106647
C6	H29	1.092340
C6	C8	1.522895
C6	H28	1.094840
C7	C8	1.522965
C7	H31	1.094305
C7	H30	1.092411
C8	H32	1.092466
C8	H33	1.095172
C9	H35	1.094719
C9	C11	1.503462
C9	H34	1.094559
C10	H37	1.090951
C10	H36	1.091192
C10	H38	1.092844
C11	C14	1.392557
C11	C15	1.389767
C12	C20	1.534819
C12	C13	1.524498
C12	C19	1.527696
C12	C18	1.532384
C13	C17	1.392854
C13	C16	1.397119
C14	C16	1.385065
C14	H39	1.084076
C15	C17	1.390775
C15	H40	1.084527
C16	H41	1.083811
C17	H42	1.081792
C18	H45	1.090641
C18	H44	1.091658
C18	H43	1.092188
C19	H47	1.091452
C19	H46	1.091752
C19	H48	1.091445
C20	H50	1.091400
C20	H49	1.092349
C20	H51	1.092354

Solvation input


CPCM Dielectric	-0.01266817Eh
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	-797.52658441	Eh
Nuclear Repulsion	1692.34738866	Eh
Electronic Energy	-2489.87397307	Eh
One Electron Energy	-4440.70042384	Eh
Two Electron Energy	1950.82645076	Eh
Potential Energy	-1591.04182718	Eh
Kinetic Energy	793.51524277	Eh
Virial Ratio	2.00505515
Dispersion correction	-0.028807629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36804	1.67420	0.30616
y	-6.43187	6.09913	-0.33274
z	2.22889	-2.08206	0.14683
μ [Debye]			1.20839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52658441	Eh
Final Single Point Energy	-797.55539204
CPCM Dielectric	-0.01266817	Eh
Nuclear Repulsion	1692.34738866	Eh
Dispersion correction	-0.028807629	Eh

Report data

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