meptyldinocap_CONF84_water

Title:	meptyldinocap_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237388
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF84_water
O	-0.400216	0.872233	1.463990
O	0.545347	3.364105	0.968473
O	1.309512	3.436071	-1.026167
O	4.947636	0.279314	-1.676616
O	4.742773	-1.693015	-0.887372
O	-1.358293	1.436634	-0.485730
N	1.081409	2.863046	0.009883
N	4.363910	-0.555148	-1.027113
C	0.454064	-1.817866	1.742979
C	-0.190739	-2.812908	0.770123
C	-1.169824	-2.174001	-0.204881
C	-1.896262	-3.193540	-1.073549
C	1.228059	-0.762952	0.984623
C	-2.717647	-2.565909	-2.195767
C	1.339966	-2.533880	2.759423
C	-3.812210	-1.614377	-1.725527
C	0.769552	0.546478	0.853542
C	2.422773	-1.101283	0.361900
C	1.506460	1.477265	0.116678
C	3.122214	-0.166258	-0.377425
C	2.678729	1.133333	-0.519782
C	-4.660776	-1.093804	-2.875878
C	-1.456025	1.293754	0.704238
C	-2.629081	1.504784	1.540751
C	-3.785567	1.898398	0.999882
C	-5.026868	2.148723	1.766165
H	-0.348610	-1.332564	2.299770
H	-0.710928	-3.569241	1.365560
H	0.590997	-3.344894	0.216609
H	-0.642857	-1.467792	-0.855543
H	-1.903104	-1.589254	0.359474
H	-2.545634	-3.810746	-0.443771
H	-1.163515	-3.876305	-1.514800
H	-2.047016	-2.031565	-2.877695
H	-3.174319	-3.365006	-2.788449
H	1.807595	-1.831001	3.448939
H	0.738028	-3.226498	3.348067
H	2.130488	-3.117143	2.284974
H	-4.451405	-2.125427	-0.998662
H	-3.369810	-0.765068	-1.196296
H	2.796559	-2.112175	0.447590
H	3.232350	1.864939	-1.089843
H	-5.154129	-1.909716	-3.407666
H	-5.437357	-0.412203	-2.526308
H	-4.051673	-0.551554	-3.601887
H	-2.532795	1.335626	2.606075
H	-3.840637	2.059908	-0.072199
H	-4.905315	1.970453	2.832805
H	-5.356339	3.179107	1.616645
H	-5.833800	1.515303	1.392389

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	1.367346
O1	C17	1.359088
O2	N7	1.207194
O3	N7	1.205731
O4	N8	1.207856
O5	N8	1.207396
O6	C23	1.202493
N7	C19	1.453431
N8	C20	1.454352
C9	C10	1.533730
C9	C15	1.526649
C9	C13	1.512288
C9	H27	1.090789
C10	C11	1.522315
C10	H29	1.095672
C10	H28	1.094158
C11	C12	1.523731
C11	H30	1.095348
C11	H31	1.094589
C12	C14	1.525768
C12	H32	1.095102
C12	H33	1.094435
C13	C17	1.393563
C13	C18	1.389098
C14	C16	1.524666
C14	H34	1.095580
C14	H35	1.094704
C15	H38	1.090973
C15	H37	1.090207
C15	H36	1.090022
C16	C22	1.521305
C16	H39	1.094566
C16	H40	1.094134
C17	C19	1.397271
C18	C20	1.382060
C18	H41	1.081185
C19	C21	1.377529
C20	C21	1.380537
C21	H42	1.080145
C22	H45	1.091847
C22	H43	1.091745
C22	H44	1.090806
C23	C24	1.456141
C24	C25	1.336013
C24	H46	1.082959
C25	C26	1.480095
C25	H47	1.085576
C26	H49	1.092062
C26	H50	1.091819
C26	H48	1.088245

Solvation input


CPCM Dielectric	-0.03324927Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.16345872	Eh
Nuclear Repulsion	2477.88567959	Eh
Electronic Energy	-3739.04913831	Eh
One Electron Energy	-6643.06516151	Eh
Two Electron Energy	2904.01602320	Eh
Potential Energy	-2517.17588466	Eh
Kinetic Energy	1256.01242594	Eh
Virial Ratio	2.00410110
Dispersion correction	-0.026291677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.40244	41.80862	-2.59383
y	-27.15647	25.47621	-1.68026
z	0.52272	1.77984	2.30256
μ [Debye]			9.79597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16345872	Eh
CPCM Dielectric	-0.03324927	Eh
Nuclear Repulsion	2477.88567959	Eh
Dispersion correction	-0.026291677	Eh

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