fenpropidin_CONF12_water

Title:	fenpropidin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437560
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_CONF12_water
N	1.951066	-1.059805	-0.279177
C	3.157451	-0.259059	-0.306556
C	3.069615	1.085558	0.417748
C	1.928482	-2.048983	-1.339544
C	1.724231	-1.674174	1.014398
C	0.594682	-2.777370	-1.389377
C	0.388526	-2.400501	1.067209
C	0.283537	-3.429690	-0.049549
C	2.098894	2.069788	-0.253113
C	4.462048	1.706275	0.471597
C	0.642143	1.712671	-0.163441
C	-3.546318	0.533459	0.182567
C	-2.092960	0.968186	0.030899
C	0.003124	1.620993	1.072758
C	-0.123911	1.470408	-1.295528
C	-1.328668	1.253892	1.166580
C	-1.461470	1.099821	-1.202204
C	-3.604840	-0.747400	1.022160
C	-4.210875	0.251395	-1.162598
C	-4.335321	1.641313	0.888997
H	3.404734	-0.054394	-1.353629
H	4.016480	-0.822663	0.100763
H	2.740635	0.925179	1.449882
H	2.741422	-2.790651	-1.227159
H	2.104477	-1.541606	-2.291401
H	1.746659	-0.905600	1.789623
H	2.532528	-2.387706	1.262363
H	-0.195305	-2.064611	-1.646723
H	0.621864	-3.522751	-2.187357
H	0.278978	-2.876226	2.044312
H	-0.424382	-1.672253	0.979102
H	-0.707989	-3.887291	-0.062328
H	1.000455	-4.237100	0.133210
H	2.383089	2.186433	-1.303658
H	2.246827	3.050652	0.210543
H	5.171662	1.052454	0.981098
H	4.451451	2.659058	1.002838
H	4.849759	1.894415	-0.532685
H	0.558470	1.827705	1.980895
H	0.334961	1.544784	-2.274943
H	-1.776242	1.183145	2.151024
H	-2.001634	0.905042	-2.119072
H	-3.177538	-0.607324	2.015666
H	-4.640306	-1.069530	1.154242
H	-3.063628	-1.562347	0.537404
H	-5.245401	-0.057489	-1.003127
H	-4.231180	1.131860	-1.806885
H	-3.712129	-0.552606	-1.706551
H	-4.310400	2.569743	0.316171
H	-5.381652	1.350804	1.006236
H	-3.942043	1.852725	1.883783

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	1.448209
N1	C4	1.450297
N1	C5	1.449910
C2	C3	1.529813
C2	H21	1.095171
C2	H22	1.105210
C3	H23	1.095103
C3	C10	1.525470
C3	C9	1.536575
C4	C6	1.520544
C4	H25	1.092903
C4	H24	1.106152
C5	H26	1.091871
C5	H27	1.106327
C5	C7	1.521331
C6	H29	1.092293
C6	H28	1.094683
C6	C8	1.522324
C7	H31	1.094955
C7	H30	1.092266
C7	C8	1.522301
C8	H32	1.092102
C8	H33	1.095118
C9	H34	1.094540
C9	H35	1.094968
C9	C11	1.502564
C10	H37	1.090928
C10	H36	1.091158
C10	H38	1.092840
C11	C15	1.388219
C11	C14	1.394610
C12	C20	1.532615
C12	C13	1.524546
C12	C19	1.526652
C12	C18	1.532626
C13	C17	1.391636
C13	C16	1.398407
C14	C16	1.384643
C14	H39	1.084367
C15	H40	1.084135
C15	C17	1.391082
C16	H41	1.083724
C17	H42	1.081833
C18	H45	1.091805
C18	H43	1.090533
C18	H44	1.092430
C19	H46	1.091368
C19	H48	1.091352
C19	H47	1.091209
C20	H51	1.090395
C20	H50	1.092222
C20	H49	1.091207

Solvation input


CPCM Dielectric	-0.01379375Eh
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	-797.52805555	Eh
Nuclear Repulsion	1681.87097671	Eh
Electronic Energy	-2479.39903226	Eh
One Electron Energy	-4419.82672243	Eh
Two Electron Energy	1940.42769016	Eh
Potential Energy	-1591.04847690	Eh
Kinetic Energy	793.52042134	Eh
Virial Ratio	2.00505045
Dispersion correction	-0.027832258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24235	1.55469	0.31235
y	-6.46293	6.15174	-0.31119
z	1.42622	-1.26965	0.15658
μ [Debye]			1.18927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52805555	Eh
Final Single Point Energy	-797.55588781
CPCM Dielectric	-0.01379375	Eh
Nuclear Repulsion	1681.87097671	Eh
Dispersion correction	-0.027832258	Eh

Report data

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