meptyl-dinocap_CONF55_gas

Title:	meptyl-dinocap_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422075
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF55_gas
O	-0.481214	0.664587	0.978701
O	0.332560	3.216607	1.033692
O	1.694745	3.687605	-0.550074
O	5.450246	0.717195	-0.924751
O	5.158048	-1.379960	-0.605009
O	-1.126735	1.404206	-1.039180
N	1.170702	2.923839	0.217949
N	4.781129	-0.234739	-0.612571
C	0.380427	-2.003149	0.875317
C	-0.125123	-2.621448	-0.440339
C	-1.240738	-3.650946	-0.271451
C	-2.582248	-3.078341	0.183990
C	1.279838	-0.833557	0.547515
C	-3.266705	-2.204662	-0.861158
C	1.075819	-3.029324	1.767797
C	-4.637652	-1.705085	-0.423511
C	0.795486	0.475902	0.564262
C	2.596938	-1.043284	0.166277
C	1.624283	1.533964	0.182397
C	3.398493	0.018318	-0.210367
C	2.926041	1.314345	-0.220340
C	-5.336427	-0.897550	-1.507056
C	-1.394330	1.184444	0.105059
C	-2.677976	1.382226	0.780618
C	-3.710924	1.910897	0.126181
C	-5.049308	2.160845	0.717415
H	-0.476867	-1.621432	1.431503
H	0.724940	-3.090062	-0.947237
H	-0.460090	-1.824758	-1.110195
H	-0.921900	-4.431053	0.424671
H	-1.385888	-4.159131	-1.229284
H	-2.461432	-2.511643	1.113494
H	-3.247414	-3.909838	0.435076
H	-2.641461	-1.342153	-1.112716
H	-3.371085	-2.777022	-1.789718
H	1.861753	-3.573693	1.241304
H	1.521879	-2.557444	2.643247
H	0.363839	-3.770504	2.128318
H	-5.263932	-2.556687	-0.140917
H	-4.529376	-1.095948	0.479318
H	3.000776	-2.045519	0.151212
H	3.553882	2.138126	-0.526387
H	-5.505340	-1.499608	-2.401109
H	-6.307267	-0.528473	-1.173946
H	-4.735897	-0.036868	-1.807722
H	-2.751535	1.102837	1.824363
H	-3.575636	2.187502	-0.914846
H	-5.107677	1.855432	1.760537
H	-5.301411	3.221096	0.654335
H	-5.818189	1.625859	0.156607

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	C17	1.355479
O1	C23	1.366485
O2	N7	1.205667
O3	N7	1.203253
O4	N8	1.204721
O5	N8	1.205677
O6	C23	1.195485
N7	C19	1.462447
N8	C20	1.462015
C9	C13	1.511403
C9	C15	1.527457
C9	H27	1.090873
C9	C10	1.539099
C10	H29	1.093446
C10	H28	1.095058
C10	C11	1.527412
C11	H30	1.093074
C11	C12	1.528055
C11	H31	1.093967
C12	H33	1.094019
C12	H32	1.095318
C12	C14	1.524510
C13	C17	1.396267
C13	C18	1.387112
C14	H34	1.094593
C14	C16	1.523354
C14	H35	1.095771
C15	H37	1.089978
C15	H36	1.091432
C15	H38	1.089146
C16	C22	1.521338
C16	H40	1.094473
C16	H39	1.094218
C17	C19	1.397219
C18	H41	1.080642
C18	C20	1.382516
C19	C21	1.380219
C20	C21	1.379491
C21	H42	1.080030
C22	H45	1.091700
C22	H44	1.090738
C22	H43	1.091025
C23	C24	1.463982
C24	H46	1.082993
C24	C25	1.332202
C25	H47	1.085611
C25	C26	1.484353
C26	H50	1.091739
C26	H49	1.091635
C26	H48	1.088479

Total SCF energy

	Value	Units
Total Energy	-1261.15745709	Eh
Nuclear Repulsion	2478.95083476	Eh
Electronic Energy	-3740.10829185	Eh
One Electron Energy	-6644.85361944	Eh
Two Electron Energy	2904.74532760	Eh
Potential Energy	-2517.19629405	Eh
Kinetic Energy	1256.03883696	Eh
Virial Ratio	2.00407521
Dispersion correction	-0.028107589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.30618	47.94224	-2.36394
y	-29.50747	28.15093	-1.35654
z	1.00034	-0.04627	0.95406
μ [Debye]			7.33988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15745709	Eh
Final Single Point Energy	-1261.18556468
Nuclear Repulsion	2478.95083476	Eh
Dispersion correction	-0.028107589	Eh

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