meptyldinocap_CONF2054_water

Title:	meptyldinocap_CONF2054_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237850
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF2054_water
O	-0.937491	1.097896	0.495590
O	1.374324	3.296509	-1.753124
O	0.156680	3.460012	-0.005076
O	4.452311	-1.866436	-0.403545
O	4.931649	0.029108	-1.259374
O	-0.374600	1.708542	2.577200
N	0.892337	2.848644	-0.741058
N	4.174529	-0.730819	-0.704722
C	-0.278472	-1.603582	1.279976
C	-0.447879	-2.908323	0.489796
C	-0.840216	-2.751050	-0.975582
C	-2.154859	-2.014100	-1.203764
C	0.676155	-0.654891	0.593931
C	-2.541385	-1.890933	-2.676022
C	0.196594	-1.893969	2.703654
C	-2.808430	-3.208295	-3.399611
C	0.328522	0.652896	0.267243
C	1.956218	-1.086929	0.269186
C	1.242044	1.482533	-0.385644
C	2.841968	-0.245784	-0.377260
C	2.501373	1.043958	-0.732791
C	-3.946888	-4.017356	-2.795237
C	-1.206938	1.657606	1.711502
C	-2.587459	2.122893	1.760722
C	-3.088066	2.654559	2.878836
C	-4.476124	3.149277	3.022888
H	-1.258322	-1.130981	1.353294
H	-1.207047	-3.502446	1.006775
H	0.476354	-3.491460	0.551341
H	-0.900527	-3.753902	-1.406594
H	-0.041145	-2.242379	-1.526027
H	-2.091287	-1.003329	-0.792552
H	-2.953481	-2.509887	-0.642207
H	-3.435628	-1.264297	-2.751707
H	-1.749727	-1.348646	-3.203009
H	0.295713	-0.980216	3.289166
H	-0.519959	-2.540043	3.212046
H	1.161793	-2.403798	2.710226
H	-3.043804	-2.985307	-4.443643
H	-1.901139	-3.818020	-3.426556
H	2.254706	-2.094992	0.522813
H	3.194319	1.695777	-1.244074
H	-3.714842	-4.363305	-1.786744
H	-4.863292	-3.426144	-2.735832
H	-4.165587	-4.901238	-3.395851
H	-3.191077	2.019404	0.867403
H	-2.453716	2.739390	3.755518
H	-4.984823	2.609489	3.824317
H	-4.471521	4.199847	3.320213
H	-5.055193	3.045321	2.107342

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	1.365401
O1	C17	1.361233
O2	N7	1.207134
O3	N7	1.206910
O4	N8	1.207268
O5	N8	1.207625
O6	C23	1.202004
N7	C19	1.454260
N8	C20	1.455407
C9	C10	1.534742
C9	C15	1.528683
C9	C13	1.510624
C9	H27	1.090336
C10	C11	1.525122
C10	H29	1.094552
C10	H28	1.093885
C11	C12	1.524286
C11	H31	1.095559
C11	H30	1.093216
C12	C14	1.527127
C12	H33	1.094965
C12	H32	1.093067
C13	C17	1.392078
C13	C18	1.389488
C14	C16	1.526544
C14	H35	1.094766
C14	H34	1.094564
C15	H38	1.091594
C15	H37	1.090561
C15	H36	1.089768
C16	C22	1.521819
C16	H40	1.093466
C16	H39	1.093219
C17	C19	1.396095
C18	C20	1.382017
C18	H41	1.081486
C19	C21	1.377958
C20	C21	1.380522
C21	H42	1.080024
C22	H44	1.092180
C22	H43	1.091139
C22	H45	1.090786
C23	C24	1.457653
C24	C25	1.335461
C24	H46	1.083090
C25	C26	1.480609
C25	H47	1.085434
C26	H48	1.091986
C26	H49	1.091843
C26	H50	1.088279

Solvation input


CPCM Dielectric	-0.03313212Eh
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	-1261.16197296	Eh
Nuclear Repulsion	2453.03636355	Eh
Electronic Energy	-3714.19833651	Eh
One Electron Energy	-6593.04109473	Eh
Two Electron Energy	2878.84275822	Eh
Potential Energy	-2517.17283466	Eh
Kinetic Energy	1256.01086169	Eh
Virial Ratio	2.00410117
Dispersion correction	-0.025698280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.93065	38.84896	-3.08169
y	-29.83521	28.59688	-1.23833
z	-0.95374	1.96896	1.01522
μ [Debye]			8.82737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16197296	Eh
CPCM Dielectric	-0.03313212	Eh
Nuclear Repulsion	2453.03636355	Eh
Dispersion correction	-0.025698280	Eh

Report data

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