fenpropidin_CONF74_water

Title:	fenpropidin_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437536
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_CONF74_water
N	2.111176	-1.459955	-0.903214
C	2.500934	-0.075444	-1.114919
C	2.733811	0.812641	0.131278
C	3.099422	-2.215913	-0.152948
C	0.790510	-1.587863	-0.308962
C	2.741999	-3.693085	-0.099162
C	0.338627	-3.037947	-0.264536
C	1.350116	-3.892436	0.487572
C	1.951766	2.135162	0.042278
C	4.216480	1.095558	0.340524
C	0.466430	1.925879	0.097837
C	-3.768457	0.886718	0.215568
C	-2.297466	1.284066	0.208212
C	-0.153559	1.598579	1.299085
C	-0.329786	1.962518	-1.044423
C	-1.505509	1.285563	1.354898
C	-1.678527	1.644648	-0.990452
C	-3.944877	-0.360421	-0.660211
C	-4.618627	2.030277	-0.349271
C	-4.274784	0.561978	1.619655
H	1.735997	0.373842	-1.753489
H	3.415678	-0.079717	-1.716813
H	2.368830	0.284001	1.018624
H	3.208737	-1.845387	0.880399
H	4.072900	-2.086439	-0.632884
H	0.084257	-0.998891	-0.898980
H	0.755821	-1.182286	0.715740
H	2.781184	-4.114339	-1.108043
H	3.491449	-4.222516	0.493391
H	-0.643967	-3.091012	0.210497
H	0.217912	-3.416384	-1.283929
H	1.065167	-4.946327	0.459365
H	1.357435	-3.597652	1.542560
H	2.225494	2.656479	-0.880062
H	2.261898	2.780257	0.869109
H	4.790646	0.172324	0.435364
H	4.388163	1.684725	1.243253
H	4.632659	1.653622	-0.501590
H	0.432147	1.569917	2.211422
H	0.114109	2.227775	-1.997302
H	-1.931963	1.030757	2.315966
H	-2.252063	1.669068	-1.909577
H	-3.350253	-1.194900	-0.281998
H	-4.990438	-0.675857	-0.673560
H	-3.643056	-0.179488	-1.692992
H	-5.675608	1.755643	-0.347020
H	-4.509935	2.936801	0.249125
H	-4.348155	2.275626	-1.377199
H	-5.328354	0.281080	1.573863
H	-3.736245	-0.274208	2.069407
H	-4.194737	1.415758	2.295152

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	C5	1.453841
N1	C4	1.452929
N1	C2	1.453823
C2	H22	1.095012
C2	C3	1.547880
C2	H21	1.093050
C3	C10	1.523855
C3	H23	1.095470
C3	C9	1.539018
C4	H25	1.093051
C4	C6	1.520750
C4	H24	1.103198
C5	H27	1.102592
C5	C7	1.519512
C5	H26	1.092613
C6	H28	1.093998
C6	H29	1.092287
C6	C8	1.523593
C7	H30	1.092686
C7	H31	1.094052
C7	C8	1.522803
C8	H32	1.092098
C8	H33	1.095423
C9	H34	1.094262
C9	C11	1.501036
C9	H35	1.093608
C10	H37	1.091564
C10	H36	1.091340
C10	H38	1.092610
C11	C14	1.390866
C11	C15	1.392860
C12	C20	1.527509
C12	C18	1.534102
C12	C13	1.523730
C12	C19	1.532827
C13	C16	1.393588
C13	C17	1.396388
C14	H39	1.084542
C14	C16	1.388835
C15	C17	1.386743
C15	H40	1.084151
C16	H41	1.081869
C17	H42	1.083665
C18	H43	1.092235
C18	H45	1.091086
C18	H44	1.092189
C19	H46	1.092080
C19	H48	1.090865
C19	H47	1.091640
C20	H49	1.091334
C20	H50	1.091562
C20	H51	1.091624

Solvation input


CPCM Dielectric	-0.01339974Eh
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	-797.52937999	Eh
Nuclear Repulsion	1645.49708595	Eh
Electronic Energy	-2443.02646594	Eh
One Electron Energy	-4346.38807453	Eh
Two Electron Energy	1903.36160859	Eh
Potential Energy	-1591.05197894	Eh
Kinetic Energy	793.52259895	Eh
Virial Ratio	2.00504936
Dispersion correction	-0.026511691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09196	1.07312	-0.01883
y	-6.77972	6.81262	0.03290
z	1.57284	-1.15670	0.41614
μ [Debye]			1.06212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52937999	Eh
Final Single Point Energy	-797.55589168
CPCM Dielectric	-0.01339974	Eh
Nuclear Repulsion	1645.49708595	Eh
Dispersion correction	-0.026511691	Eh

Report data

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