fenpropidin_CONF32_water

Title:	fenpropidin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437548
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_CONF32_water
N	2.192035	-1.620542	0.050013
C	2.270615	-0.442538	-0.793978
C	2.622105	0.855628	-0.070329
C	1.474127	-2.688037	-0.626791
C	3.506410	-2.070426	0.476768
C	1.300798	-3.906745	0.263307
C	3.418341	-3.266457	1.411565
C	2.648010	-4.407834	0.763262
C	1.653550	1.187788	1.079360
C	2.712354	1.985295	-1.089225
C	0.211729	1.312146	0.672859
C	-3.968729	1.605107	-0.558160
C	-2.504867	1.531709	-0.138501
C	-0.642810	0.209191	0.687901
C	-0.324318	2.524533	0.253741
C	-1.965814	0.317138	0.293695
C	-1.652901	2.632742	-0.145112
C	-4.852945	1.251723	0.644510
C	-4.228681	0.603637	-1.689810
C	-4.360539	2.995325	-1.053987
H	1.298654	-0.309886	-1.278547
H	2.994640	-0.592113	-1.614704
H	3.612302	0.754242	0.385679
H	1.991919	-2.991681	-1.555041
H	0.494803	-2.308636	-0.928867
H	4.020003	-1.252178	0.984778
H	4.132058	-2.338593	-0.394454
H	0.662852	-3.648633	1.113978
H	0.779064	-4.686257	-0.296361
H	4.428390	-3.583452	1.679877
H	2.924206	-2.966860	2.340460
H	2.517889	-5.234930	1.464053
H	3.224364	-4.798721	-0.081651
H	1.983262	2.125447	1.534683
H	1.746827	0.422762	1.851530
H	1.767619	2.135391	-1.615638
H	3.473913	1.772685	-1.841677
H	2.977935	2.929739	-0.611452
H	-0.264776	-0.751115	1.015751
H	0.301769	3.409437	0.242014
H	-2.587809	-0.569483	0.329768
H	-2.013066	3.602457	-0.461752
H	-5.908734	1.300845	0.369748
H	-4.656565	0.243812	1.012749
H	-4.692035	1.945978	1.471361
H	-5.275953	0.640494	-1.997268
H	-3.617321	0.828556	-2.565742
H	-4.014184	-0.422485	-1.388650
H	-3.774073	3.302628	-1.921891
H	-5.409681	2.994803	-1.354280
H	-4.245133	3.757885	-0.281720

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	1.453306
N1	C4	1.453617
N1	C2	1.451272
C2	H21	1.094126
C2	H22	1.104616
C2	C3	1.527235
C3	H23	1.094857
C3	C9	1.539550
C3	C10	1.523956
C4	H24	1.105421
C4	C6	1.519068
C4	H25	1.092827
C5	H26	1.091504
C5	C7	1.520556
C5	H27	1.105611
C6	H29	1.092279
C6	C8	1.521849
C6	H28	1.094184
C7	H31	1.093972
C7	H30	1.092097
C7	C8	1.521988
C8	H32	1.091846
C8	H33	1.094922
C9	H34	1.093267
C9	H35	1.090968
C9	C11	1.503182
C10	H38	1.091226
C10	H37	1.091494
C10	H36	1.091862
C11	C15	1.390284
C11	C14	1.395340
C12	C20	1.527110
C12	C13	1.524596
C12	C19	1.533346
C12	C18	1.533993
C13	C17	1.392179
C13	C16	1.397338
C14	H39	1.082859
C14	C16	1.384699
C15	C17	1.391375
C15	H40	1.084056
C16	H41	1.083640
C17	H42	1.081816
C18	H43	1.092061
C18	H44	1.090894
C18	H45	1.091588
C19	H47	1.091607
C19	H46	1.092093
C19	H48	1.090703
C20	H51	1.091427
C20	H50	1.091272
C20	H49	1.091620

Solvation input


CPCM Dielectric	-0.01133967Eh
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	-797.53065652	Eh
Nuclear Repulsion	1613.16134070	Eh
Electronic Energy	-2410.69199723	Eh
One Electron Energy	-4281.91235108	Eh
Two Electron Energy	1871.22035385	Eh
Potential Energy	-1591.05490870	Eh
Kinetic Energy	793.52425217	Eh
Virial Ratio	2.00504887
Dispersion correction	-0.025054996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76171	1.02504	0.26333
y	-4.00644	3.78523	-0.22120
z	-4.21171	3.90879	-0.30292
μ [Debye]			1.16490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53065652	Eh
Final Single Point Energy	-797.55571152
CPCM Dielectric	-0.01133967	Eh
Nuclear Repulsion	1613.1613407	Eh
Dispersion correction	-0.025054996	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License