iprovalicarb_CONF30_gas

Title:	iprovalicarb_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399108
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_CONF30_gas
O	1.425909	-2.189930	-1.457388
O	-0.125304	2.468591	-0.524396
O	0.960541	1.424853	1.150519
N	1.147133	-1.475521	0.673264
N	1.467549	1.036594	-1.040963
C	2.398819	-0.073380	-0.890090
C	3.586769	0.204808	0.041132
C	1.618577	-1.362695	-0.590417
C	0.098807	-2.427823	0.997536
C	4.524691	-0.998979	0.037261
C	4.328736	1.463707	-0.392306
C	-1.243286	-1.930268	0.500366
C	0.105114	-2.708938	2.493559
C	0.779304	1.620831	-0.034189
C	-1.886338	-2.559764	-0.556593
C	-1.841897	-0.802581	1.054530
C	-3.702901	-0.964616	-0.483153
C	-3.097891	-2.086006	-1.038347
C	-3.050863	-0.330205	0.571102
C	-1.002302	3.132538	0.398619
C	-5.025891	-0.467104	-0.987761
C	-2.271108	3.438096	-0.371161
C	-0.337206	4.377280	0.954837
H	2.814238	-0.228871	-1.888523
H	3.233070	0.357479	1.062326
H	0.335880	-3.354436	0.472930
H	4.040636	-1.900601	0.412941
H	5.390664	-0.807272	0.671432
H	4.894465	-1.213463	-0.967802
H	3.695165	2.348741	-0.359376
H	5.181038	1.646750	0.262781
H	4.713643	1.364308	-1.410113
H	1.213417	-0.656282	1.262102
H	1.112880	1.194990	-1.969071
H	-0.671418	-3.429178	2.747014
H	1.067294	-3.117204	2.802626
H	-0.080652	-1.807661	3.080764
H	-1.426073	-3.422869	-1.021356
H	-1.359107	-0.271223	1.866676
H	-3.574421	-2.594927	-1.868164
H	-3.497262	0.548747	1.023009
H	-1.234219	2.448460	1.218726
H	-5.150459	0.600271	-0.805347
H	-5.136085	-0.634775	-2.058962
H	-5.854638	-0.978345	-0.493560
H	-2.080534	4.114332	-1.205617
H	-2.721512	2.525780	-0.762765
H	-2.996399	3.917110	0.286834
H	-0.069464	5.069635	0.155229
H	0.560574	4.131353	1.519691
H	-1.020729	4.894616	1.628875

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	1.213704
O2	C20	1.435934
O2	C14	1.333160
O3	C14	1.214408
N4	H33	1.011077
N4	C9	1.452935
N4	C8	1.353469
N5	C14	1.352260
N5	H34	1.006113
N5	C6	1.456732
C6	H24	1.092529
C6	C7	1.534858
C6	C8	1.536527
C7	H25	1.091443
C7	C11	1.524208
C7	C10	1.526046
C9	C13	1.522219
C9	H26	1.090883
C9	C12	1.515240
C10	H28	1.090336
C10	H27	1.090122
C10	H29	1.092194
C11	H30	1.088936
C11	H32	1.092687
C11	H31	1.090441
C12	C16	1.391801
C12	C15	1.388144
C13	H36	1.089951
C13	H37	1.091613
C13	H35	1.089030
C15	C18	1.387225
C15	H38	1.082958
C16	C19	1.385078
C16	H39	1.083978
C17	C19	1.392510
C17	C18	1.389890
C17	C21	1.500816
C18	H40	1.083825
C19	H41	1.084458
C20	H42	1.092851
C20	C23	1.516942
C20	C22	1.515188
C21	H45	1.091981
C21	H44	1.089829
C21	H43	1.089991
C22	H46	1.090839
C22	H47	1.090201
C22	H48	1.090165
C23	H49	1.091061
C23	H51	1.090490
C23	H50	1.088829

Total SCF energy

	Value	Units
Total Energy	-1038.13543639	Eh
Nuclear Repulsion	2111.20752728	Eh
Electronic Energy	-3149.34296366	Eh
One Electron Energy	-5607.44199768	Eh
Two Electron Energy	2458.09903402	Eh
Potential Energy	-2071.59715880	Eh
Kinetic Energy	1033.46172241	Eh
Virial Ratio	2.00452239
Dispersion correction	-0.028359006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18656	-1.65908	-0.47252
y	9.92241	-8.91232	1.01008
z	4.66327	-4.41810	0.24516
μ [Debye]			2.90216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13543639	Eh
Final Single Point Energy	-1038.16379539
Nuclear Repulsion	2111.20752728	Eh
Dispersion correction	-0.028359006	Eh

Report data

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