iprovalicarb_CONF67_gas

Title:	iprovalicarb_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399070
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_CONF67_gas
O	2.066679	-1.156116	1.364967
O	1.345880	3.480415	0.749346
O	0.118700	2.213889	-0.660439
N	0.140345	-0.865732	0.209947
N	2.190564	1.572939	0.022130
C	2.136518	0.256229	-0.579668
C	3.529631	-0.231851	-0.977084
C	1.457182	-0.679066	0.427274
C	-0.722231	-1.538135	1.166390
C	3.444227	-1.613708	-1.617434
C	4.200764	0.753503	-1.928489
C	-1.879137	-2.183747	0.442376
C	-1.183550	-0.585601	2.268020
C	1.123955	2.407841	-0.014135
C	-2.009002	-3.567223	0.408996
C	-2.841870	-1.421214	-0.209279
C	-4.032472	-3.409517	-0.903550
C	-3.068900	-4.169831	-0.247810
C	-3.897853	-2.025943	-0.874184
C	0.333249	4.496941	0.796339
C	-5.178816	-4.070861	-1.611460
C	0.474804	5.430728	-0.391457
C	0.508878	5.212300	2.120711
H	1.533928	0.340511	-1.488138
H	4.131851	-0.320166	-0.066575
H	-0.120963	-2.324562	1.625332
H	3.038914	-2.360114	-0.935851
H	4.434821	-1.954648	-1.919203
H	2.819855	-1.595635	-2.513833
H	4.310077	1.746133	-1.493612
H	5.196032	0.401637	-2.201934
H	3.626051	0.861012	-2.851198
H	-0.300859	-0.307869	-0.504625
H	2.887176	1.728253	0.733902
H	-1.830925	-1.102026	2.976641
H	-0.324731	-0.194629	2.812738
H	-1.739631	0.258456	1.857993
H	-1.269264	-4.183758	0.905726
H	-2.780124	-0.338235	-0.201418
H	-3.145427	-5.251005	-0.252783
H	-4.632524	-1.407885	-1.376360
H	-0.649963	4.020652	0.767194
H	-5.819758	-3.342661	-2.106623
H	-4.827436	-4.769924	-2.371735
H	-5.801015	-4.637253	-0.916729
H	0.336977	4.902257	-1.333516
H	-0.280778	6.215505	-0.339908
H	1.454828	5.909776	-0.398499
H	-0.256055	5.981060	2.229863
H	1.482845	5.699063	2.185523
H	0.412575	4.524634	2.960658

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	1.215867
O2	C20	1.435603
O2	C14	1.335129
O3	C14	1.210729
N4	C8	1.347640
N4	C9	1.452910
N4	H33	1.008209
N5	H34	1.007973
N5	C14	1.355002
N5	C6	1.448726
C6	C7	1.528701
C6	C8	1.533038
C6	H24	1.093406
C7	H25	1.095215
C7	C11	1.525291
C7	C10	1.525408
C9	C13	1.527653
C9	C12	1.509782
C9	H26	1.091155
C10	H29	1.092565
C10	H28	1.090221
C10	H27	1.089016
C11	H32	1.092358
C11	H31	1.090477
C11	H30	1.089211
C12	C15	1.389959
C12	C16	1.390311
C13	H36	1.089563
C13	H37	1.090771
C13	H35	1.089923
C15	C18	1.384888
C15	H38	1.083544
C16	H39	1.084766
C16	C19	1.386685
C17	C19	1.390418
C17	C21	1.500872
C17	C18	1.391597
C18	H40	1.083890
C19	H41	1.083475
C20	C23	1.515436
C20	C22	1.517516
C20	H42	1.092889
C21	H44	1.090951
C21	H43	1.089159
C21	H45	1.091138
C22	H48	1.090864
C22	H46	1.088923
C22	H47	1.090613
C23	H50	1.090757
C23	H51	1.089803
C23	H49	1.089967

Total SCF energy

	Value	Units
Total Energy	-1038.13851899	Eh
Nuclear Repulsion	1989.32775540	Eh
Electronic Energy	-3027.46627440	Eh
One Electron Energy	-5363.63857896	Eh
Two Electron Energy	2336.17230456	Eh
Potential Energy	-2071.60285816	Eh
Kinetic Energy	1033.46433917	Eh
Virial Ratio	2.00452283
Dispersion correction	-0.023868204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.85889	-2.34045	-0.48156
y	7.40892	-6.88985	0.51907
z	-4.06067	3.77266	-0.28801
μ [Debye]			1.94291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13851899	Eh
Final Single Point Energy	-1038.1623872
Nuclear Repulsion	1989.3277554	Eh
Dispersion correction	-0.023868204	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License