iprovalicarb_CONF54_gas

Title:	iprovalicarb_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399073
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF54_gas
O	1.998223	-0.908195	1.510953
O	1.429613	3.580822	0.410970
O	0.196123	2.204697	-0.885451
N	0.138067	-0.783884	0.223566
N	2.261136	1.610278	-0.140232
C	2.178597	0.237387	-0.593507
C	3.565939	-0.335925	-0.883778
C	1.440281	-0.559863	0.488120
C	-0.777019	-1.349407	1.200734
C	3.449086	-1.774004	-1.379225
C	4.308274	0.520513	-1.904630
C	-1.886353	-2.078742	0.480213
C	-1.290277	-0.286250	2.169243
C	1.199144	2.446254	-0.252686
C	-1.916984	-3.466127	0.458547
C	-2.890314	-1.391960	-0.198847
C	-3.926093	-3.467248	-0.886614
C	-2.921954	-4.149249	-0.210827
C	-3.889081	-2.074689	-0.872000
C	0.390009	4.570224	0.441113
C	-5.025376	-4.198439	-1.600408
C	1.074992	5.891595	0.726238
C	-0.643641	4.215165	1.494711
H	1.608772	0.236597	-1.526702
H	4.131117	-0.347987	0.054238
H	-0.204043	-2.079467	1.775183
H	4.435898	-2.182456	-1.598380
H	2.862786	-1.826989	-2.299612
H	2.984608	-2.429201	-0.643229
H	3.766824	0.559047	-2.852651
H	4.448281	1.546497	-1.566682
H	5.294746	0.102464	-2.107945
H	-0.264222	-0.316762	-0.574272
H	2.945845	1.817759	0.569935
H	-1.980303	-0.724382	2.890299
H	-0.458268	0.154392	2.717399
H	-1.813502	0.516225	1.647312
H	-1.143865	-4.024579	0.972965
H	-2.902071	-0.307702	-0.205448
H	-2.921826	-5.232779	-0.205941
H	-4.656553	-1.514296	-1.393531
H	-0.090709	4.611490	-0.539387
H	-4.851636	-5.273655	-1.609377
H	-5.990944	-4.027384	-1.121499
H	-5.117136	-3.870558	-2.636629
H	1.815719	6.128522	-0.037324
H	0.339348	6.695779	0.738531
H	1.573643	5.880152	1.696414
H	-1.418845	4.981381	1.528711
H	-0.189272	4.154164	2.484700
H	-1.129457	3.265365	1.275644

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.216068
O2	C20	1.435479
O2	C14	1.334466
O3	C14	1.210286
N4	C8	1.347567
N4	C9	1.453291
N4	H33	1.008258
N5	C14	1.356219
N5	H34	1.008073
N5	C6	1.448137
C6	C8	1.533178
C6	C7	1.528941
C6	H24	1.093414
C7	C11	1.525348
C7	C10	1.525514
C7	H25	1.095192
C9	C13	1.527006
C9	C12	1.510530
C9	H26	1.091458
C10	H29	1.089364
C10	H28	1.092551
C10	H27	1.090257
C11	H31	1.089245
C11	H30	1.092427
C11	H32	1.090518
C12	C15	1.387892
C12	C16	1.393101
C13	H36	1.089440
C13	H37	1.090937
C13	H35	1.089962
C15	C18	1.387329
C15	H38	1.083609
C16	H39	1.084342
C16	C19	1.384482
C17	C18	1.389283
C17	C19	1.393127
C17	C21	1.500855
C18	H40	1.083541
C19	H41	1.083996
C20	H42	1.092782
C20	C22	1.515427
C20	C23	1.518080
C21	H43	1.089199
C21	H44	1.091300
C21	H45	1.090724
C22	H48	1.090883
C22	H47	1.089970
C22	H46	1.089880
C23	H49	1.090497
C23	H51	1.089095
C23	H50	1.090986

Total SCF energy

	Value	Units
Total Energy	-1038.13815632	Eh
Nuclear Repulsion	1998.66207796	Eh
Electronic Energy	-3036.80023428	Eh
One Electron Energy	-5382.29691448	Eh
Two Electron Energy	2345.49668020	Eh
Potential Energy	-2071.59936036	Eh
Kinetic Energy	1033.46120404	Eh
Virial Ratio	2.00452552
Dispersion correction	-0.024418057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92277	-1.40510	-0.48233
y	5.42250	-4.99962	0.42288
z	-2.33232	1.98362	-0.34871
μ [Debye]			1.85580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13815632	Eh
Final Single Point Energy	-1038.16257437
Nuclear Repulsion	1998.66207796	Eh
Dispersion correction	-0.024418057	Eh

Report data

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