fenpropidin_CONF260_gas

Title:	fenpropidin_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466567
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H32N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
fenpropidin_CONF260_gas
N	-1.346624	2.759037	-0.270342
C	-1.469001	1.288078	-0.535052
C	-2.424212	0.556932	0.399473
C	-0.739175	3.060692	1.067115
C	-0.592062	3.445703	-1.370440
C	-0.672778	4.555966	1.315531
C	-0.527936	4.943952	-1.145934
C	0.082980	5.276771	0.208253
C	-2.461479	-0.924257	-0.016775
C	-3.822927	1.164478	0.387480
C	-1.104943	-1.572643	-0.005448
C	2.879624	-3.336061	0.008328
C	1.489591	-2.711450	0.031673
C	-0.437357	-1.878368	-1.187443
C	-0.458179	-1.849051	1.192028
C	0.830413	-2.434182	-1.166552
C	0.812180	-2.407770	1.209520
C	3.840291	-2.403287	-0.741209
C	2.811084	-4.689997	-0.710685
C	3.435465	-3.567442	1.413334
H	-0.462392	0.872070	-0.479962
H	-1.814053	1.190562	-1.567192
H	-2.027410	0.587621	1.419101
H	0.253267	2.605889	1.061414
H	-1.335925	2.556834	1.824510
H	-1.088661	3.196265	-2.307771
H	0.403746	2.999111	-1.387112
H	-1.685593	4.960488	1.411584
H	-0.194060	4.710269	2.283221
H	0.054846	5.378717	-1.958853
H	-1.530810	5.375295	-1.228377
H	0.062001	6.353033	0.376679
H	1.135677	4.980336	0.223200
H	-2.913968	-1.010398	-1.009627
H	-3.135482	-1.444348	0.668208
H	-3.865446	2.172296	0.811579
H	-4.504373	0.564738	0.989343
H	-4.236145	1.202224	-0.622820
H	-0.921213	-1.699146	-2.141481
H	-0.956639	-1.648868	2.134629
H	1.306760	-2.667049	-2.110720
H	1.265654	-2.617603	2.168117
H	4.843484	-2.831555	-0.766833
H	3.533416	-2.237529	-1.774613
H	3.907879	-1.429882	-0.252637
H	2.129320	-5.372570	-0.202183
H	2.473295	-4.594288	-1.743113
H	3.796733	-5.157685	-0.733799
H	4.430845	-4.007384	1.346953
H	3.532910	-2.638770	1.978863
H	2.818824	-4.257264	1.991797
H	-2.292684	3.147848	-0.265821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H52	1.022851
N1	C2	1.499589
N1	C5	1.500363
N1	C4	1.499594
C2	H22	1.092650
C2	H21	1.090577
C2	C3	1.523266
C3	C10	1.525011
C3	H23	1.094548
C3	C9	1.539017
C4	H25	1.087948
C4	C6	1.517222
C4	H24	1.091705
C5	H26	1.089688
C5	C7	1.516333
C5	H27	1.091493
C6	H28	1.094833
C6	C8	1.522102
C6	H29	1.090598
C7	H31	1.094810
C7	C8	1.522435
C7	H30	1.090639
C8	H32	1.089563
C8	H33	1.093740
C9	C11	1.503570
C9	H34	1.094496
C9	H35	1.092692
C10	H38	1.092190
C10	H37	1.089172
C10	H36	1.094242
C11	C14	1.391492
C11	C15	1.388760
C12	C20	1.528574
C12	C13	1.524098
C12	C19	1.534542
C12	C18	1.534521
C13	C16	1.395398
C13	C17	1.392275
C14	C16	1.384416
C14	H39	1.084632
C15	H40	1.084911
C15	C17	1.387907
C16	H41	1.082860
C17	H42	1.081007
C18	H44	1.090675
C18	H45	1.091232
C18	H43	1.091085
C19	H48	1.091224
C19	H47	1.090490
C19	H46	1.090542
C20	H50	1.091673
C20	H49	1.090292
C20	H51	1.091201

Total SCF energy

	Value	Units
Total Energy	-797.92659175	Eh
Nuclear Repulsion	1605.37461993	Eh
Electronic Energy	-2403.30121168	Eh
One Electron Energy	-4246.11533809	Eh
Two Electron Energy	1842.81412641	Eh
Potential Energy	-1591.81086120	Eh
Kinetic Energy	793.88426945	Eh
Virial Ratio	2.00509183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.59274	-4.38345	-1.79071
y	8.01181	-3.56186	4.44995
z	0.06150	-0.28393	-0.22243
μ [Debye]			12.20544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.92659175	Eh
Dispersion correction	-0.0246802	Eh
Final Single Point Energy	-797.95127194	Eh
Nuclear Repulsion	1605.37461993	Eh

Report data

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