iprovalicarb_CONF40_gas

Title:	iprovalicarb_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/273239
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF40_gas
O	2.153801	-1.170722	1.249559
O	1.415981	3.424631	0.778899
O	0.183684	2.176573	-0.641568
N	0.243312	-0.890693	0.068616
N	2.293106	1.569763	-0.048826
C	2.237704	0.264568	-0.677975
C	3.630638	-0.221647	-1.077401
C	1.553177	-0.689807	0.307833
C	-0.628504	-1.575524	1.008542
C	3.542573	-1.596088	-1.733591
C	4.308463	0.771456	-2.015408
C	-1.852755	-2.073343	0.279651
C	-0.986609	-0.681914	2.195134
C	1.201179	2.373500	-0.016124
C	-2.765397	-1.186907	-0.281729
C	-2.097978	-3.434545	0.148382
C	-4.135630	-3.012463	-1.081481
C	-3.885219	-1.650803	-0.954470
C	-3.221013	-3.896494	-0.517962
C	0.325798	4.332911	1.000149
C	-5.355221	-3.521104	-1.792726
C	0.947776	5.643338	1.437565
C	-0.627091	3.770314	2.040577
H	1.640280	0.367945	-1.587901
H	4.229338	-0.322421	-0.165870
H	-0.074146	-2.437153	1.385523
H	3.134344	-2.349468	-1.061418
H	4.532656	-1.936247	-2.037684
H	2.919627	-1.566031	-2.630605
H	3.741431	0.884106	-2.942132
H	4.411916	1.761134	-1.572606
H	5.306598	0.422930	-2.282663
H	-0.193227	-0.332671	-0.648220
H	2.995531	1.707453	0.661098
H	-1.645063	-1.208334	2.885958
H	-0.087299	-0.390004	2.735597
H	-1.498048	0.224202	1.867676
H	-2.609873	-0.116657	-0.199260
H	-1.399355	-4.145358	0.572814
H	-4.577647	-0.938357	-1.386023
H	-3.386638	-4.963968	-0.603397
H	-0.210447	4.479958	0.059538
H	-5.891776	-2.717730	-2.295466
H	-5.096159	-4.266749	-2.545143
H	-6.050825	-3.993590	-1.096947
H	1.633112	6.029633	0.683437
H	0.167955	6.388680	1.592944
H	1.495209	5.531504	2.374349
H	-1.075899	2.834479	1.710497
H	-1.437421	4.476874	2.222842
H	-0.115612	3.596329	2.988331

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	1.216091
O2	C20	1.436114
O2	C14	1.335319
O3	C14	1.210478
N4	C9	1.453450
N4	C8	1.346598
N4	H33	1.007873
N5	C6	1.449976
N5	C14	1.356233
N5	H34	1.008143
C6	C8	1.533371
C6	C7	1.528467
C6	H24	1.093420
C7	C10	1.525591
C7	C11	1.524978
C7	H25	1.095210
C9	C13	1.527998
C9	C12	1.509270
C9	H26	1.091711
C10	H29	1.092520
C10	H28	1.090158
C10	H27	1.089059
C11	H30	1.092260
C11	H32	1.090490
C11	H31	1.089146
C12	C15	1.390623
C12	C16	1.389330
C13	H37	1.090800
C13	H35	1.089916
C13	H36	1.089068
C15	C18	1.386283
C15	H38	1.084631
C16	C19	1.385142
C16	H39	1.083269
C17	C21	1.500662
C17	C19	1.391254
C17	C18	1.390308
C18	H40	1.083178
C19	H41	1.083620
C20	C23	1.518882
C20	C22	1.515060
C20	H42	1.092671
C21	H45	1.091429
C21	H44	1.090519
C21	H43	1.089059
C22	H48	1.090758
C22	H47	1.089862
C22	H46	1.089779
C23	H51	1.090926
C23	H50	1.090450
C23	H49	1.089114

Total SCF energy

	Value	Units
Total Energy	-1038.13817804	Eh
Nuclear Repulsion	2005.74549322	Eh
Electronic Energy	-3043.88367126	Eh
One Electron Energy	-5396.44100322	Eh
Two Electron Energy	2352.55733196	Eh
Potential Energy	-2071.60672107	Eh
Kinetic Energy	1033.46854303	Eh
Virial Ratio	2.00451841
Dispersion correction	-0.024683432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65631	-1.18219	-0.52588
y	5.76956	-5.28696	0.48260
z	-1.24153	1.00933	-0.23220
μ [Debye]			1.90783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13817804	Eh
Nuclear Repulsion	2005.74549322	Eh
Dispersion correction	-0.024683432	Eh

Report data

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