iprovalicarb_CONF445_gas

Title:	iprovalicarb_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399080
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_CONF445_gas
O	2.334449	-1.759133	-1.525429
O	0.214274	2.879923	0.327184
O	0.265918	1.538173	-1.493696
N	0.965047	-1.227141	0.194410
N	1.811666	1.358943	0.158032
C	2.632946	0.395644	-0.542906
C	3.997348	0.278542	0.165484
C	1.953626	-0.969546	-0.684827
C	0.125308	-2.409755	0.135483
C	3.900061	-0.368852	1.545245
C	5.034816	-0.434150	-0.694100
C	-1.325100	-1.972071	0.096080
C	0.474378	-3.381557	1.254083
C	0.716238	1.905434	-0.437936
C	-1.776299	-1.258977	-1.015227
C	-2.221656	-2.209590	1.126794
C	-3.981789	-1.036731	-0.048731
C	-3.079315	-0.806131	-1.087339
C	-3.530330	-1.744756	1.055271
C	-1.060710	3.432649	-0.040246
C	-5.393711	-0.536745	-0.138509
C	-1.117557	4.815433	0.576785
C	-2.177441	2.529014	0.451220
H	2.810512	0.738146	-1.567111
H	4.346153	1.310907	0.296698
H	0.356571	-2.897431	-0.813958
H	3.169429	0.116129	2.195320
H	4.863376	-0.318723	2.053236
H	3.624827	-1.421719	1.472532
H	6.013314	-0.379895	-0.215458
H	4.789181	-1.483702	-0.842571
H	5.120937	0.024994	-1.679039
H	0.690211	-0.494180	0.826923
H	2.203802	1.843074	0.949212
H	1.516112	-3.685123	1.160501
H	0.346218	-2.934123	2.240940
H	-0.141806	-4.279647	1.204672
H	-1.091447	-1.043035	-1.826100
H	-1.913838	-2.761886	2.005224
H	-3.400162	-0.253166	-1.962671
H	-4.207092	-1.940106	1.878649
H	-1.111528	3.515204	-1.128478
H	-5.962415	-1.087902	-0.889142
H	-5.918790	-0.640359	0.809855
H	-5.426799	0.515977	-0.420844
H	-2.060420	5.296740	0.317616
H	-1.055524	4.768631	1.664911
H	-0.308774	5.449150	0.213764
H	-2.124521	1.536094	0.006491
H	-3.145206	2.955176	0.183391
H	-2.149599	2.423914	1.537062

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	1.214531
O2	C14	1.336789
O2	C20	1.437392
O3	C14	1.205113
N4	C9	1.451623
N4	H33	1.006399
N4	C8	1.347851
N5	C6	1.446983
N5	C14	1.361541
N5	H34	1.007035
C6	C7	1.541792
C6	H24	1.094456
C6	C8	1.531457
C7	C10	1.527195
C7	H25	1.097570
C7	C11	1.524190
C9	H26	1.092130
C9	C13	1.522339
C9	C12	1.515521
C10	H27	1.091617
C10	H28	1.090203
C10	H29	1.090674
C11	H31	1.088090
C11	H30	1.090642
C11	H32	1.090108
C12	C15	1.395381
C12	C16	1.386578
C13	H36	1.091104
C13	H35	1.089091
C13	H37	1.090271
C15	H38	1.083129
C15	C18	1.381347
C16	H39	1.082323
C16	C19	1.390616
C17	C21	1.500523
C17	C18	1.395114
C17	C19	1.387060
C18	H40	1.083937
C19	H41	1.083568
C20	H42	1.092541
C20	C22	1.515272
C20	C23	1.518283
C21	H45	1.090427
C21	H44	1.088962
C21	H43	1.091168
C22	H48	1.089730
C22	H46	1.089870
C22	H47	1.090897
C23	H51	1.091272
C23	H49	1.089254
C23	H50	1.090832

Total SCF energy

	Value	Units
Total Energy	-1038.13416103	Eh
Nuclear Repulsion	2082.31159194	Eh
Electronic Energy	-3120.44575297	Eh
One Electron Energy	-5549.60702530	Eh
Two Electron Energy	2429.16127233	Eh
Potential Energy	-2071.59801026	Eh
Kinetic Energy	1033.46384923	Eh
Virial Ratio	2.00451909
Dispersion correction	-0.027734322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24222	-0.18433	-0.42655
y	4.28398	-3.23748	1.04650
z	9.67368	-8.07626	1.59742
μ [Debye]			4.97367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13416103	Eh
Final Single Point Energy	-1038.16189535
Nuclear Repulsion	2082.31159194	Eh
Dispersion correction	-0.027734322	Eh

Report data

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