meptyl-dinocap_CONF919_gas

Title:	meptyl-dinocap_CONF919_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422004
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_CONF919_gas
O	-0.847746	1.113856	1.427650
O	0.180480	3.498060	0.747823
O	1.066745	3.471015	-1.201778
O	4.332376	0.002097	-1.852920
O	3.983038	-1.931835	-1.002139
O	-1.911184	1.550509	-0.499533
N	0.724381	2.944924	-0.175545
N	3.706527	-0.770811	-1.173025
C	-0.205814	-1.634276	1.744207
C	-0.833117	-2.687929	0.822157
C	-1.826039	-2.103612	-0.174283
C	-2.319539	-3.098056	-1.220848
C	0.620995	-0.658525	0.934339
C	-1.229897	-3.644830	-2.144983
C	0.628076	-2.280316	2.849895
C	-0.374749	-2.584487	-2.836285
C	0.259204	0.679874	0.777576
C	1.767969	-1.108835	0.294402
C	1.036692	1.524723	-0.021615
C	2.513897	-0.260014	-0.499651
C	2.157170	1.061082	-0.678820
C	-1.171807	-1.592171	-3.672044
C	-1.899551	1.592224	0.694835
C	-2.976623	2.114052	1.535382
C	-2.897321	2.288291	2.854145
C	-3.986890	2.860371	3.687554
H	-1.019260	-1.088625	2.225454
H	-1.336465	-3.437041	1.441462
H	-0.035605	-3.225147	0.298835
H	-1.383127	-1.243149	-0.683032
H	-2.686144	-1.708650	0.375288
H	-3.092825	-2.610927	-1.820331
H	-2.816487	-3.937902	-0.725212
H	-0.573424	-4.319660	-1.587560
H	-1.707041	-4.268600	-2.907019
H	1.430385	-2.902482	2.450373
H	1.079918	-1.532328	3.501219
H	-0.000962	-2.923493	3.465831
H	0.219148	-2.039341	-2.095435
H	0.352958	-3.091538	-3.474906
H	2.072074	-2.140922	0.400738
H	2.737920	1.719071	-1.308331
H	-1.826017	-0.969707	-3.060207
H	-0.510638	-0.918707	-4.217290
H	-1.796039	-2.105379	-4.406023
H	-3.866685	2.398023	0.987576
H	-1.986529	2.017227	3.376463
H	-4.873413	3.100664	3.103613
H	-4.272457	2.164020	4.478344
H	-3.646343	3.770578	4.184937

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	1.368264
O1	C17	1.355092
O2	N7	1.205983
O3	N7	1.202971
O4	N8	1.204712
O5	N8	1.205669
O6	C23	1.195153
N7	C19	1.462260
N8	C20	1.461750
C9	C15	1.528164
C9	C13	1.513800
C9	H27	1.091342
C9	C10	1.534233
C10	H28	1.094562
C10	C11	1.523225
C10	H29	1.094758
C11	H30	1.093340
C11	H31	1.094442
C11	C12	1.525700
C12	H33	1.094511
C12	H32	1.092999
C12	C14	1.529806
C13	C17	1.395270
C13	C18	1.388470
C14	H34	1.094108
C14	H35	1.094283
C14	C16	1.527581
C15	H37	1.089895
C15	H36	1.091058
C15	H38	1.090295
C16	H40	1.092930
C16	H39	1.094877
C16	C22	1.522657
C17	C19	1.398915
C18	H41	1.081199
C18	C20	1.381096
C19	C21	1.379258
C20	C21	1.380091
C21	H42	1.080048
C22	H45	1.091684
C22	H43	1.090778
C22	H44	1.089950
C23	C24	1.462501
C24	C25	1.332585
C24	H46	1.083024
C25	C26	1.486273
C25	H47	1.084359
C26	H50	1.091714
C26	H48	1.088417
C26	H49	1.091697

Total SCF energy

	Value	Units
Total Energy	-1261.15537777	Eh
Nuclear Repulsion	2521.98323146	Eh
Electronic Energy	-3783.13860923	Eh
One Electron Energy	-6731.14797873	Eh
Two Electron Energy	2948.00936949	Eh
Potential Energy	-2517.18912812	Eh
Kinetic Energy	1256.03375035	Eh
Virial Ratio	2.00407762
Dispersion correction	-0.027944802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.34168	26.63270	-1.70898
y	-27.95795	27.14842	-0.80952
z	3.31354	-1.13860	2.17494
μ [Debye]			7.32563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15537777	Eh
Final Single Point Energy	-1261.18332257
Nuclear Repulsion	2521.98323146	Eh
Dispersion correction	-0.027944802	Eh

Report data

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