fenpropidin_CONF18_octanol

Title:	fenpropidin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437580
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_CONF18_octanol
N	2.238289	-1.626440	-0.068383
C	2.321133	-0.413225	-0.857343
C	2.612051	0.855559	-0.057073
C	1.614316	-2.701167	-0.820072
C	3.528760	-2.034957	0.458179
C	1.412624	-3.940774	0.037079
C	3.405618	-3.251711	1.362861
C	2.733783	-4.406270	0.633615
C	1.627578	1.072254	1.105307
C	2.659150	2.047864	-1.004551
C	0.188688	1.235062	0.700516
C	-3.997243	1.660649	-0.477009
C	-2.530349	1.539999	-0.075676
C	-0.644708	0.129756	0.524658
C	-0.367501	2.490235	0.482923
C	-1.967876	0.279468	0.144109
C	-1.697254	2.640602	0.102181
C	-4.872079	1.019456	0.607478
C	-4.223689	0.930697	-1.806524
C	-4.434097	3.115010	-0.646075
H	1.363999	-0.283070	-1.372163
H	3.080080	-0.504688	-1.655537
H	3.604185	0.769552	0.398295
H	2.211723	-2.972364	-1.710484
H	0.648724	-2.348517	-1.192323
H	3.965309	-1.210586	1.024900
H	4.238046	-2.261515	-0.359826
H	0.704859	-3.712913	0.840515
H	0.960375	-4.728801	-0.569963
H	4.399601	-3.538296	1.714410
H	2.821450	-2.983575	2.248888
H	2.580100	-5.254190	1.305146
H	3.389672	-4.758692	-0.170056
H	1.947395	1.960713	1.656970
H	1.715025	0.232141	1.797845
H	1.709618	2.197457	-1.522906
H	3.427927	1.909960	-1.767865
H	2.893591	2.971306	-0.471763
H	-0.249437	-0.864376	0.697257
H	0.241743	3.376540	0.621679
H	-2.572776	-0.612004	0.024822
H	-2.073514	3.644018	-0.046773
H	-5.929058	1.095128	0.341611
H	-4.646511	-0.039233	0.744729
H	-4.735980	1.514562	1.571103
H	-5.270175	1.005326	-2.111367
H	-3.615301	1.360246	-2.605152
H	-3.979508	-0.130638	-1.738911
H	-5.488878	3.153188	-0.924717
H	-4.322165	3.689075	0.275717
H	-3.874386	3.627221	-1.431267

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	1.452401
N1	C4	1.452383
N1	C2	1.449556
C2	H21	1.094571
C2	H22	1.105206
C2	C3	1.528031
C3	H23	1.095028
C3	C9	1.538594
C3	C10	1.523655
C4	H24	1.106018
C4	C6	1.520531
C4	H25	1.093298
C5	H26	1.091483
C5	C7	1.521218
C5	H27	1.106141
C6	H29	1.092710
C6	C8	1.522499
C6	H28	1.094697
C7	H31	1.094620
C7	H30	1.092575
C7	C8	1.521896
C8	H32	1.092493
C8	H33	1.095572
C9	H34	1.093606
C9	H35	1.092266
C9	C11	1.503585
C10	H38	1.091591
C10	H37	1.092101
C10	H36	1.092099
C11	C15	1.390019
C11	C14	1.395413
C12	C20	1.527937
C12	C13	1.525583
C12	C19	1.533531
C12	C18	1.533812
C13	C17	1.391764
C13	C16	1.397719
C14	H39	1.083664
C14	C16	1.384920
C15	C17	1.391337
C15	H40	1.084421
C16	H41	1.083908
C17	H42	1.081944
C18	H43	1.092527
C18	H44	1.091119
C18	H45	1.091891
C19	H46	1.092535
C19	H48	1.091159
C19	H47	1.091996
C20	H51	1.091862
C20	H49	1.091633
C20	H50	1.091687

Solvation input


CPCM Dielectric	-0.00984889Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.54594920	Eh
Nuclear Repulsion	1611.12313144	Eh
Electronic Energy	-2408.66908063	Eh
One Electron Energy	-4277.76009272	Eh
Two Electron Energy	1869.09101208	Eh
Potential Energy	-1591.04250376	Eh
Kinetic Energy	793.49655457	Eh
Virial Ratio	2.00510323
Dispersion correction	-0.025045694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67090	0.94854	0.27764
y	-3.55602	3.35449	-0.20152
z	-4.07372	3.82162	-0.25210
μ [Debye]			1.08214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.5459492	Eh
Final Single Point Energy	-797.57099489
CPCM Dielectric	-0.00984889	Eh
Nuclear Repulsion	1611.12313144	Eh
Dispersion correction	-0.025045694	Eh

Report data

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