iprovalicarb_CONF64_gas

Title:	iprovalicarb_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399071
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_CONF64_gas
O	2.037710	-1.139188	1.370171
O	1.374657	3.497018	0.767593
O	0.122271	2.250337	-0.637844
N	0.111718	-0.845589	0.214777
N	2.190038	1.581111	0.027834
C	2.113498	0.267141	-0.577338
C	3.497648	-0.238221	-0.985206
C	1.429392	-0.662539	0.431482
C	-0.752348	-1.516122	1.171521
C	3.390360	-1.617492	-1.627729
C	4.175257	0.740039	-1.939405
C	-1.893237	-2.186095	0.443284
C	-1.230486	-0.556496	2.259279
C	1.133822	2.429508	0.002637
C	-1.967179	-3.572083	0.372193
C	-2.889870	-1.445964	-0.184032
C	-4.003742	-3.461913	-0.925364
C	-3.005581	-4.199398	-0.296656
C	-3.924250	-2.074577	-0.860101
C	0.377176	4.528276	0.819169
C	-5.139251	-4.146566	-1.628769
C	0.523794	5.457338	-0.371814
C	0.572359	5.244581	2.140262
H	1.506229	0.362089	-1.481553
H	4.104609	-0.335695	-0.078773
H	-0.145475	-2.289988	1.644076
H	2.761772	-1.589071	-2.520862
H	2.978411	-2.359946	-0.945668
H	4.374791	-1.971072	-1.935224
H	3.597896	0.853210	-2.859798
H	4.296481	1.731650	-1.505242
H	5.165742	0.377865	-2.216824
H	-0.328726	-0.284595	-0.497832
H	2.894188	1.724511	0.734785
H	-0.378530	-0.155426	2.807452
H	-1.787567	0.281598	1.838539
H	-1.880260	-1.070726	2.967298
H	-1.199135	-4.171571	0.846499
H	-2.870259	-0.361954	-0.149717
H	-3.036896	-5.282276	-0.332835
H	-4.684930	-1.473066	-1.343673
H	-0.612928	4.066042	0.798307
H	-5.659324	-3.470279	-2.306048
H	-4.793096	-4.999008	-2.213423
H	-5.875063	-4.522509	-0.915228
H	1.510349	5.922682	-0.386317
H	0.372536	4.928702	-1.311700
H	-0.220516	6.252623	-0.317239
H	-0.180056	6.025272	2.251986
H	1.554006	5.716698	2.197220
H	0.471040	4.561025	2.982981

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	1.215887
O2	C20	1.435661
O2	C14	1.335192
O3	C14	1.210601
N4	C9	1.453129
N4	H33	1.008225
N4	C8	1.347862
N5	H34	1.008053
N5	C14	1.354992
N5	C6	1.448658
C6	C7	1.528927
C6	C8	1.532979
C6	H24	1.093341
C7	H25	1.095228
C7	C11	1.525334
C7	C10	1.525364
C9	C13	1.527323
C9	C12	1.510239
C9	H26	1.091087
C10	H27	1.092528
C10	H29	1.090264
C10	H28	1.089104
C11	H30	1.092372
C11	H32	1.090501
C11	H31	1.089259
C12	C15	1.389778
C12	C16	1.390898
C13	H35	1.089578
C13	H36	1.090763
C13	H37	1.089922
C15	C18	1.385338
C15	H38	1.083625
C16	H39	1.084730
C16	C19	1.386422
C17	C19	1.391143
C17	C21	1.500969
C17	C18	1.391216
C18	H40	1.083935
C19	H41	1.083647
C20	C23	1.515413
C20	C22	1.517595
C20	H42	1.092887
C21	H44	1.090092
C21	H43	1.089287
C21	H45	1.091739
C22	H46	1.090892
C22	H47	1.088908
C22	H48	1.090621
C23	H50	1.090766
C23	H51	1.089812
C23	H49	1.089995

Total SCF energy

	Value	Units
Total Energy	-1038.13847716	Eh
Nuclear Repulsion	1988.01695011	Eh
Electronic Energy	-3026.15542727	Eh
One Electron Energy	-5361.02810959	Eh
Two Electron Energy	2334.87268232	Eh
Potential Energy	-2071.59866203	Eh
Kinetic Energy	1033.46018487	Eh
Virial Ratio	2.00452682
Dispersion correction	-0.023836768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91781	-2.39378	-0.47597
y	7.32884	-6.82098	0.50786
z	-4.12810	3.83666	-0.29143
μ [Debye]			1.91800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13847716	Eh
Final Single Point Energy	-1038.16231392
Nuclear Repulsion	1988.01695011	Eh
Dispersion correction	-0.023836768	Eh

Report data

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