meptyl-dinocap_CONF188_gas

Title:	meptyl-dinocap_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422161
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_CONF188_gas
O	-1.359838	1.274345	0.905456
O	-0.711914	3.383177	-0.610234
O	1.400894	3.711769	-0.723965
O	3.443220	-2.054978	-1.177664
O	3.975780	-0.144319	-1.983678
O	-0.210873	2.543556	2.356128
N	0.434358	3.012000	-0.568548
N	3.255714	-0.876634	-1.354767
C	-0.884655	-1.472502	1.322133
C	-1.150667	-2.811751	0.631720
C	-1.856193	-2.680272	-0.714333
C	-1.874534	-3.974665	-1.525222
C	0.031425	-0.581383	0.510425
C	-0.511702	-4.424124	-2.051905
C	-0.292504	-1.669656	2.719321
C	0.129730	-3.454181	-3.038269
C	-0.221399	0.782540	0.358979
C	1.181691	-1.104041	-0.063158
C	0.677245	1.586406	-0.349594
C	2.055947	-0.291789	-0.759123
C	1.825712	1.060565	-0.905207
C	1.439924	-3.976566	-3.609133
C	-1.262883	2.214029	1.894628
C	-2.595782	2.688149	2.272073
C	-2.737787	3.608252	3.224909
C	-4.036414	4.173978	3.670294
H	-1.846931	-0.968966	1.432446
H	-1.765730	-3.421135	1.300721
H	-0.214855	-3.368442	0.526306
H	-1.394354	-1.886363	-1.307495
H	-2.884162	-2.350243	-0.538826
H	-2.551959	-3.847666	-2.374825
H	-2.306504	-4.774688	-0.915773
H	0.179697	-4.603966	-1.221880
H	-0.632820	-5.395299	-2.541057
H	-0.968037	-2.256969	3.342266
H	0.661020	-2.198952	2.672167
H	-0.115502	-0.717947	3.220737
H	-0.573537	-3.251042	-3.852024
H	0.312977	-2.490547	-2.554196
H	1.404279	-2.156581	0.038120
H	2.517497	1.693324	-1.441280
H	2.175281	-4.147983	-2.822162
H	1.293983	-4.920300	-4.137110
H	1.877736	-3.269927	-4.314201
H	-3.449124	2.283838	1.742131
H	-1.845742	3.985597	3.714909
H	-4.882517	3.745261	3.136441
H	-4.180987	4.006732	4.739371
H	-4.049091	5.255642	3.523442

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	C23	1.367797
O1	C17	1.355195
O2	N7	1.205591
O3	N7	1.203338
O4	N8	1.206241
O5	N8	1.204288
O6	C23	1.195113
N7	C19	1.462619
N8	C20	1.461601
C9	C15	1.530244
C9	H27	1.091647
C9	C10	1.530039
C9	C13	1.513990
C10	H28	1.094173
C10	C11	1.525422
C10	H29	1.093966
C11	H31	1.093820
C11	H30	1.093356
C11	C12	1.527524
C12	H33	1.094561
C12	H32	1.094010
C12	C14	1.528633
C13	C17	1.395400
C13	C18	1.387545
C14	H35	1.094130
C14	H34	1.095133
C14	C16	1.524840
C15	H37	1.091598
C15	H38	1.090182
C15	H36	1.090570
C16	C22	1.521637
C16	H40	1.093845
C16	H39	1.094553
C17	C19	1.398513
C18	H41	1.080575
C18	C20	1.381464
C19	C21	1.379924
C20	C21	1.379569
C21	H42	1.079965
C22	H45	1.090018
C22	H43	1.090622
C22	H44	1.091189
C23	C24	1.464197
C24	H46	1.082820
C24	C25	1.332160
C25	C26	1.484872
C25	H47	1.085465
C26	H48	1.088434
C26	H50	1.091661
C26	H49	1.091695

Total SCF energy

	Value	Units
Total Energy	-1261.15737102	Eh
Nuclear Repulsion	2466.79802535	Eh
Electronic Energy	-3727.95539637	Eh
One Electron Energy	-6620.79972047	Eh
Two Electron Energy	2892.84432411	Eh
Potential Energy	-2517.20080226	Eh
Kinetic Energy	1256.04343124	Eh
Virial Ratio	2.00407147
Dispersion correction	-0.026581217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.41466	20.06912	-2.34554
y	-33.36580	32.64375	-0.72205
z	1.39139	-0.11852	1.27287
μ [Debye]			7.02710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15737102	Eh
Final Single Point Energy	-1261.18395224
Nuclear Repulsion	2466.79802535	Eh
Dispersion correction	-0.026581217	Eh

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