iprovalicarb_CONF303_gas

Title:	iprovalicarb_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399107
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_CONF303_gas
O	-1.275683	1.154051	-0.478078
O	2.080759	3.997906	-0.526059
O	3.198751	2.091908	-0.991109
N	-0.574614	-0.974005	-0.794204
N	1.178889	2.071249	0.060079
C	1.012310	0.644972	0.057727
C	1.263718	0.015308	1.447098
C	-0.396003	0.316714	-0.441694
C	-1.844116	-1.539401	-1.218869
C	2.700619	0.255710	1.892164
C	0.279771	0.519227	2.496295
C	-2.229892	-2.672243	-0.288291
C	-1.798225	-1.910377	-2.694214
C	2.239365	2.668887	-0.536402
C	-2.524082	-2.375713	1.039641
C	-2.293070	-4.000904	-0.687813
C	-2.939570	-4.704227	1.536441
C	-2.873499	-3.371612	1.934513
C	-2.642214	-4.998858	0.211196
C	3.102740	4.800948	-1.132193
C	-3.331277	-5.789065	2.496836
C	3.032918	6.158164	-0.461152
C	2.886107	4.884742	-2.631957
H	1.743535	0.223831	-0.638981
H	1.121663	-1.066517	1.342191
H	-2.577671	-0.740494	-1.097236
H	2.905909	-0.279907	2.820063
H	2.883091	1.314378	2.077290
H	3.420575	-0.076830	1.144739
H	-0.757478	0.296965	2.242604
H	0.483926	0.054089	3.461391
H	0.367304	1.598512	2.629911
H	0.207870	-1.605030	-0.730384
H	0.346421	2.620523	0.212812
H	-2.752415	-2.319569	-3.026479
H	-1.587699	-1.023091	-3.289403
H	-1.021806	-2.646300	-2.910732
H	-2.486824	-1.345531	1.375302
H	-2.077717	-4.276410	-1.712173
H	-3.104075	-3.108227	2.959874
H	-2.685981	-6.026556	-0.130538
H	4.076893	4.347063	-0.934171
H	-3.451852	-5.404726	3.508847
H	-4.276242	-6.251958	2.207436
H	-2.582091	-6.581240	2.532424
H	3.197524	6.079313	0.613310
H	3.802835	6.813121	-0.869255
H	2.066032	6.635788	-0.625602
H	1.909483	5.312837	-2.863424
H	2.957276	3.903818	-3.099671
H	3.647051	5.521882	-3.084326

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	1.215028
O2	C14	1.338490
O2	C20	1.434127
O3	C14	1.208340
N4	H33	1.007247
N4	C9	1.453151
N4	C8	1.349860
N5	H34	1.008976
N5	C6	1.435974
N5	C14	1.355570
C6	C7	1.545974
C6	H24	1.094281
C6	C8	1.529876
C7	C11	1.524106
C7	C10	1.523339
C7	H25	1.096143
C9	C13	1.521963
C9	H26	1.091398
C9	C12	1.515958
C10	H28	1.090113
C10	H27	1.090883
C10	H29	1.089754
C11	H32	1.091041
C11	H31	1.090616
C11	H30	1.090708
C12	C16	1.388866
C12	C15	1.392078
C13	H37	1.091462
C13	H36	1.088966
C13	H35	1.090099
C15	H38	1.084127
C15	C18	1.383728
C16	H39	1.082402
C16	C19	1.387815
C17	C18	1.392368
C17	C19	1.389785
C17	C21	1.500889
C18	H40	1.083468
C19	H41	1.083910
C20	H42	1.092794
C20	C23	1.517644
C20	C22	1.515654
C21	H45	1.090911
C21	H43	1.089230
C21	H44	1.091321
C22	H47	1.090087
C22	H46	1.089854
C22	H48	1.090888
C23	H49	1.091163
C23	H50	1.089052
C23	H51	1.090697

Total SCF energy

	Value	Units
Total Energy	-1038.13770123	Eh
Nuclear Repulsion	1963.25090274	Eh
Electronic Energy	-3001.38860398	Eh
One Electron Energy	-5311.37220393	Eh
Two Electron Energy	2309.98359995	Eh
Potential Energy	-2071.59542647	Eh
Kinetic Energy	1033.45772523	Eh
Virial Ratio	2.00452846
Dispersion correction	-0.024093955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31504	-5.52291	-0.20788
y	1.96488	-2.97545	-1.01057
z	3.97494	-3.74232	0.23263
μ [Debye]			2.68829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13770123	Eh
Final Single Point Energy	-1038.16179519
Nuclear Repulsion	1963.25090274	Eh
Dispersion correction	-0.024093955	Eh

Report data

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