fenpropidin_CONF21_octanol

Title:	fenpropidin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437578
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_CONF21_octanol
N	3.069689	-1.756335	-0.051502
C	3.290724	-0.324586	-0.103378
C	2.022022	0.506880	0.102434
C	4.128429	-2.508836	-0.700399
C	2.850125	-2.238600	1.300450
C	3.767949	-3.983723	-0.795287
C	2.435842	-3.701842	1.302090
C	3.464948	-4.562248	0.581030
C	0.981031	0.177842	-0.975568
C	2.374026	1.988074	0.110408
C	-0.385596	0.728252	-0.686308
C	-4.380163	2.237988	0.225311
C	-2.979345	1.736231	-0.109367
C	-1.198688	0.129884	0.277267
C	-0.893590	1.838904	-1.347239
C	-2.461787	0.620722	0.556867
C	-2.164717	2.332476	-1.066607
C	-4.767579	3.468708	-0.593058
C	-4.444922	2.610596	1.711720
C	-5.396700	1.125986	-0.063431
H	3.697896	-0.080708	-1.090339
H	4.053279	-0.003964	0.628052
H	1.590902	0.262670	1.079584
H	5.090540	-2.402319	-0.166642
H	4.282968	-2.102333	-1.703003
H	2.069417	-1.643192	1.777082
H	3.758572	-2.113480	1.918574
H	2.893359	-4.094286	-1.443629
H	4.586846	-4.528098	-1.271683
H	2.303245	-4.039226	2.332795
H	1.462646	-3.796116	0.810511
H	3.115187	-5.593927	0.497165
H	4.387163	-4.593355	1.171604
H	0.916912	-0.908502	-1.071761
H	1.337610	0.555117	-1.939659
H	2.815388	2.294447	-0.841694
H	3.093106	2.221824	0.897915
H	1.494718	2.611205	0.280369
H	-0.840745	-0.743259	0.812246
H	-0.292584	2.330552	-2.104258
H	-3.056547	0.115600	1.308993
H	-2.508208	3.198291	-1.617120
H	-4.095357	4.310694	-0.416658
H	-4.778106	3.265832	-1.665738
H	-5.772103	3.794460	-0.316341
H	-3.729678	3.398528	1.955880
H	-5.441198	2.975632	1.972092
H	-4.232213	1.758023	2.358594
H	-6.408904	1.458785	0.177930
H	-5.384453	0.840257	-1.117223
H	-5.201140	0.227931	0.524734

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	1.449639
N1	C4	1.451983
N1	C5	1.452089
C2	H21	1.095152
C2	C3	1.530784
C2	H22	1.104209
C3	C10	1.522467
C3	H23	1.095593
C3	C9	1.534280
C4	H24	1.105396
C4	C6	1.521263
C4	H25	1.092859
C5	H27	1.105897
C5	C7	1.520760
C5	H26	1.091418
C6	C8	1.523401
C6	H28	1.094294
C6	H29	1.092653
C7	C8	1.522920
C7	H31	1.094371
C7	H30	1.092594
C8	H33	1.095548
C8	H32	1.092578
C9	H35	1.094969
C9	C11	1.501430
C9	H34	1.092478
C10	H37	1.091734
C10	H38	1.091037
C10	H36	1.093235
C11	C14	1.395579
C11	C15	1.388681
C12	C19	1.533767
C12	C18	1.527904
C12	C20	1.534036
C12	C13	1.525143
C13	C16	1.398604
C13	C17	1.391199
C14	C16	1.383661
C14	H39	1.084760
C15	C17	1.392168
C15	H40	1.084437
C16	H41	1.083781
C17	H42	1.081983
C18	H43	1.091760
C18	H44	1.091747
C18	H45	1.091675
C19	H48	1.091133
C19	H46	1.091799
C19	H47	1.092525
C20	H49	1.092505
C20	H50	1.091911
C20	H51	1.091185

Solvation input


CPCM Dielectric	-0.01081669Eh
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	-797.54721122	Eh
Nuclear Repulsion	1562.23511393	Eh
Electronic Energy	-2359.78232515	Eh
One Electron Energy	-4179.91398354	Eh
Two Electron Energy	1820.13165839	Eh
Potential Energy	-1591.04424363	Eh
Kinetic Energy	793.49703241	Eh
Virial Ratio	2.00510421
Dispersion correction	-0.023399291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24877	-0.94311	0.30566
y	-1.03151	0.97128	-0.06024
z	3.53174	-3.26300	0.26874
μ [Debye]			1.04578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54721122	Eh
Final Single Point Energy	-797.57061051
CPCM Dielectric	-0.01081669	Eh
Nuclear Repulsion	1562.23511393	Eh
Dispersion correction	-0.023399291	Eh

Report data

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