fenpropidin_CONF11_gas

Title:	fenpropidin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437605
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_CONF11_gas
N	2.052235	-1.065253	-0.293835
C	3.269407	-0.297111	-0.215859
C	3.104298	1.087398	0.412670
C	2.090902	-2.099271	-1.304366
C	1.617670	-1.580277	0.986301
C	0.718224	-2.728381	-1.493254
C	0.231224	-2.197241	0.890913
C	0.192186	-3.282166	-0.176026
C	2.094241	1.958340	-0.348206
C	4.463662	1.779301	0.458383
C	0.645941	1.576619	-0.206276
C	-3.556098	0.503001	0.270634
C	-2.096298	0.896864	0.072788
C	-0.115200	1.178128	-1.294438
C	0.004903	1.649225	1.026858
C	-1.456227	0.847533	-1.161169
C	-1.330405	1.311227	1.163251
C	-3.622437	-0.712345	1.205037
C	-4.240031	0.132432	-1.045504
C	-4.327645	1.672072	0.896272
H	3.641919	-0.151022	-1.236083
H	4.069170	-0.841411	0.320742
H	2.758815	0.978622	1.446630
H	2.824196	-2.891663	-1.058941
H	2.420612	-1.651568	-2.245682
H	1.592872	-0.766341	1.712608
H	2.331470	-2.331167	1.377932
H	0.031899	-1.963492	-1.866971
H	0.777033	-3.513239	-2.251064
H	-0.053741	-2.601200	1.865400
H	-0.483652	-1.407664	0.646396
H	-0.822546	-3.668432	-0.297483
H	0.812769	-4.129032	0.137843
H	2.367612	1.967352	-1.408372
H	2.211576	2.991575	-0.004070
H	4.854157	1.949791	-0.547756
H	5.198888	1.181342	0.998755
H	4.400149	2.749241	0.952913
H	0.349795	1.109495	-2.270763
H	0.556755	1.977459	1.901109
H	-1.996914	0.540799	-2.046222
H	-1.779882	1.375964	2.147047
H	-3.185316	-0.499184	2.181195
H	-4.658316	-1.018386	1.367787
H	-3.083473	-1.562336	0.782695
H	-3.770336	-0.728071	-1.525155
H	-5.282292	-0.131454	-0.859551
H	-4.236285	0.961052	-1.755754
H	-4.291672	2.554070	0.255389
H	-5.376455	1.405108	1.043224
H	-3.925740	1.955493	1.869267

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	1.441399
N1	C4	1.446327
N1	C5	1.446667
C2	H21	1.095885
C2	H22	1.106266
C2	C3	1.529436
C3	H23	1.095566
C3	C10	1.526005
C3	C9	1.535476
C4	H25	1.093262
C4	H24	1.107176
C4	C6	1.521743
C5	C7	1.520518
C5	H27	1.107574
C5	H26	1.091159
C6	H29	1.092583
C6	H28	1.093509
C6	C8	1.522657
C7	H31	1.092826
C7	H30	1.092709
C7	C8	1.522151
C8	H32	1.092536
C8	H33	1.095819
C9	H35	1.095341
C9	C11	1.504469
C9	H34	1.094881
C10	H38	1.090586
C10	H37	1.090924
C10	H36	1.092643
C11	C14	1.386444
C11	C15	1.391697
C12	C20	1.534091
C12	C13	1.524889
C12	C19	1.528825
C12	C18	1.534463
C13	C16	1.390962
C13	C17	1.395492
C14	C16	1.387590
C14	H39	1.083578
C15	C17	1.384158
C15	H40	1.084709
C16	H41	1.081548
C17	H42	1.083547
C18	H43	1.090595
C18	H44	1.092334
C18	H45	1.091485
C19	H47	1.091111
C19	H46	1.091395
C19	H48	1.091366
C20	H51	1.090218
C20	H50	1.092185
C20	H49	1.090846

Total SCF energy

	Value	Units
Total Energy	-797.52651490	Eh
Nuclear Repulsion	1692.26953938	Eh
Electronic Energy	-2489.79605429	Eh
One Electron Energy	-4439.72104917	Eh
Two Electron Energy	1949.92499488	Eh
Potential Energy	-1591.06473704	Eh
Kinetic Energy	793.53822214	Eh
Virial Ratio	2.00502596
Dispersion correction	-0.028726663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54457	1.67365	0.12908
y	-5.70199	5.58283	-0.11915
z	1.61686	-1.55998	0.05687
μ [Debye]			0.46933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.5265149	Eh
Final Single Point Energy	-797.55524157
Nuclear Repulsion	1692.26953938	Eh
Dispersion correction	-0.028726663	Eh

Report data

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