fenpropidin_CONF7_gas

Title:	fenpropidin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437592
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_CONF7_gas
N	2.036143	-1.065414	-0.148441
C	3.257393	-0.299960	-0.170700
C	3.109825	1.142307	0.316538
C	2.046224	-2.193377	-1.053373
C	1.623148	-1.446592	1.184165
C	0.665338	-2.825067	-1.152913
C	0.229922	-2.054709	1.176819
C	0.157506	-3.238001	0.221808
C	2.102677	1.943757	-0.520313
C	4.475921	1.821160	0.283222
C	0.653623	1.579744	-0.343179
C	-3.535496	0.473091	0.156981
C	-2.080358	0.899605	0.001778
C	-0.089804	1.023740	-1.378712
C	-0.003483	1.813122	0.856056
C	-1.421384	0.694737	-1.211531
C	-1.341153	1.477120	1.027945
C	-4.083211	0.775693	1.551665
C	-3.641657	-1.040280	-0.077255
C	-4.402292	1.212593	-0.869475
H	3.612803	-0.260400	-1.206629
H	4.064346	-0.791027	0.404958
H	2.769961	1.141824	1.358071
H	2.778916	-2.964870	-0.746819
H	2.359859	-1.843115	-2.040466
H	1.618196	-0.563757	1.825616
H	2.338939	-2.161316	1.635593
H	-0.022795	-2.097347	-1.591862
H	0.705086	-3.683954	-1.827158
H	-0.038199	-2.357769	2.191953
H	-0.482088	-1.284229	0.870635
H	-0.864392	-3.618956	0.155978
H	0.772868	-4.059156	0.606373
H	2.376014	1.853108	-1.576861
H	2.224913	3.003556	-0.272845
H	5.210688	1.270834	0.872679
H	4.426872	2.835216	0.681695
H	4.858710	1.889046	-0.738079
H	0.389286	0.828920	-2.330854
H	0.533253	2.265462	1.683163
H	-1.952924	0.255774	-2.047835
H	-1.797942	1.675658	1.987924
H	-4.061474	1.843142	1.777939
H	-5.122472	0.450284	1.621155
H	-3.527659	0.252370	2.331809
H	-4.676194	-1.374952	0.025391
H	-3.302215	-1.325853	-1.073586
H	-3.037119	-1.591584	0.645227
H	-4.095935	0.999642	-1.894280
H	-5.449414	0.916660	-0.773844
H	-4.343920	2.292533	-0.726703

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	1.446271
N1	C4	1.446134
N1	C2	1.441481
C2	H21	1.095915
C2	H22	1.106211
C2	C3	1.529481
C3	C10	1.525834
C3	H23	1.095581
C3	C9	1.535249
C4	H25	1.093345
C4	C6	1.521771
C4	H24	1.107255
C5	C7	1.520177
C5	H27	1.107689
C5	H26	1.091275
C6	H29	1.092645
C6	C8	1.522585
C6	H28	1.093517
C7	C8	1.522324
C7	H31	1.092862
C7	H30	1.092809
C8	H32	1.092582
C8	H33	1.095836
C9	H35	1.095151
C9	C11	1.504540
C9	H34	1.095091
C10	H37	1.090640
C10	H36	1.090963
C10	H38	1.092791
C11	C14	1.390738
C11	C15	1.387234
C12	C13	1.524280
C12	C18	1.528628
C12	C20	1.533561
C12	C19	1.535066
C13	C17	1.390312
C13	C16	1.395828
C14	C16	1.381773
C14	H39	1.083539
C15	C17	1.389894
C15	H40	1.084806
C16	H41	1.083802
C17	H42	1.081496
C18	H43	1.091384
C18	H44	1.091230
C18	H45	1.091389
C19	H47	1.090618
C19	H46	1.092158
C19	H48	1.091505
C20	H49	1.090609
C20	H51	1.090899
C20	H50	1.092331

Total SCF energy

	Value	Units
Total Energy	-797.52632388	Eh
Nuclear Repulsion	1696.23926645	Eh
Electronic Energy	-2493.76559033	Eh
One Electron Energy	-4447.65664704	Eh
Two Electron Energy	1953.89105672	Eh
Potential Energy	-1591.06635135	Eh
Kinetic Energy	793.54002747	Eh
Virial Ratio	2.00502343
Dispersion correction	-0.029091154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55394	1.68663	0.13269
y	-5.82085	5.69671	-0.12414
z	1.74022	-1.68577	0.05446
μ [Debye]			0.48216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52632388	Eh
Final Single Point Energy	-797.55541503
Nuclear Repulsion	1696.23926645	Eh
Dispersion correction	-0.029091154	Eh

Report data

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