iprovalicarb_CONF17_gas

Title:	iprovalicarb_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399128
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_CONF17_gas
O	1.766556	-1.943736	-1.775786
O	0.287501	2.859047	-0.463729
O	0.759709	1.340734	1.135547
N	1.006027	-1.448175	0.302921
N	1.723539	1.259756	-0.930179
C	2.565109	0.083602	-0.778026
C	3.561758	0.163707	0.389101
C	1.733209	-1.209565	-0.809028
C	0.043894	-2.529960	0.400564
C	4.432318	-1.089561	0.407272
C	4.425990	1.414077	0.271145
C	-1.366931	-2.009547	0.223234
C	0.233411	-3.284610	1.711289
C	0.905339	1.776552	0.011495
C	-1.974705	-1.222633	1.197976
C	-2.080183	-2.277244	-0.937291
C	-3.975515	-1.001586	-0.143387
C	-3.255554	-0.729678	1.017475
C	-3.364481	-1.782541	-1.116930
C	-0.735948	3.472203	0.337824
C	-5.372922	-0.483283	-0.321023
C	-2.052784	2.747301	0.133826
C	-0.798615	4.923746	-0.092412
H	3.157779	0.043102	-1.694616
H	3.018859	0.215513	1.334879
H	0.264130	-3.210019	-0.422417
H	3.848904	-1.995593	0.570344
H	5.167873	-1.028879	1.209809
H	4.977836	-1.209770	-0.531196
H	3.837101	2.329982	0.298434
H	5.140023	1.461975	1.093963
H	4.999705	1.411498	-0.658990
H	0.929880	-0.696144	0.975609
H	1.676262	1.671878	-1.845705
H	-0.484279	-4.100338	1.792930
H	1.238199	-3.703251	1.763976
H	0.097318	-2.637684	2.579525
H	-1.446814	-0.979010	2.112468
H	-1.622374	-2.873224	-1.717696
H	-3.702967	-0.117309	1.792050
H	-3.896050	-2.006689	-2.034323
H	-0.445092	3.414788	1.389206
H	-5.648092	-0.422050	-1.373459
H	-6.100661	-1.134402	0.167401
H	-5.489652	0.511197	0.110126
H	-2.363718	2.785497	-0.911234
H	-1.991800	1.702317	0.434786
H	-2.833177	3.219286	0.732228
H	-1.546033	5.452576	0.498826
H	-1.077846	5.016027	-1.142885
H	0.157970	5.425329	0.053396

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	1.214389
O2	C14	1.333925
O2	C20	1.437322
O3	C14	1.214347
N4	C8	1.349874
N4	H33	1.011859
N4	C9	1.451032
N5	C6	1.454211
N5	H34	1.005121
N5	C14	1.350289
C6	C7	1.536851
C6	H24	1.092262
C6	C8	1.537953
C7	C11	1.524544
C7	H25	1.091751
C7	C10	1.526069
C9	C12	1.514167
C9	H26	1.090083
C9	C13	1.524275
C10	H28	1.090316
C10	H27	1.089889
C10	H29	1.092137
C11	H30	1.089228
C11	H31	1.090489
C11	H32	1.092843
C12	C15	1.392388
C12	C16	1.388239
C13	H37	1.091269
C13	H36	1.089787
C13	H35	1.089567
C15	H38	1.083659
C15	C18	1.384254
C16	C19	1.387956
C16	H39	1.083427
C17	C21	1.500979
C17	C19	1.389618
C17	C18	1.392795
C18	H40	1.084039
C19	H41	1.083706
C20	H42	1.092382
C20	C22	1.516956
C20	C23	1.515258
C21	H45	1.090186
C21	H43	1.089536
C21	H44	1.091842
C22	H46	1.091004
C22	H47	1.089168
C22	H48	1.090811
C23	H50	1.090862
C23	H49	1.089889
C23	H51	1.089908

Total SCF energy

	Value	Units
Total Energy	-1038.13559420	Eh
Nuclear Repulsion	2083.71299411	Eh
Electronic Energy	-3121.84858831	Eh
One Electron Energy	-5552.51126784	Eh
Two Electron Energy	2430.66267953	Eh
Potential Energy	-2071.59832777	Eh
Kinetic Energy	1033.46273357	Eh
Virial Ratio	2.00452156
Dispersion correction	-0.027235704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08319	-0.58661	-0.50341
y	7.59308	-6.48007	1.11301
z	5.90128	-5.51713	0.38415
μ [Debye]			3.25487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1355942	Eh
Final Single Point Energy	-1038.1628299
Nuclear Repulsion	2083.71299411	Eh
Dispersion correction	-0.027235704	Eh

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