meptyl-dinocap_CONF81_gas

Title:	meptyl-dinocap_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422027
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_CONF81_gas
O	-0.480682	0.741026	1.075749
O	0.395891	3.269597	1.064636
O	1.700220	3.689180	-0.581167
O	5.365159	0.622801	-1.076273
O	5.036167	-1.462703	-0.718509
O	-1.197363	1.461240	-0.925269
N	1.192159	2.947679	0.218729
N	4.686694	-0.308758	-0.725639
C	0.318203	-1.961585	0.951473
C	0.004596	-2.799375	-0.298878
C	-1.153808	-3.781086	-0.128539
C	-2.514968	-3.136282	0.130390
C	1.218844	-0.808091	0.574594
C	-2.992908	-2.221023	-0.990553
C	0.926628	-2.797491	2.076517
C	-4.387919	-1.656931	-0.753840
C	0.770841	0.513291	0.606558
C	2.515667	-1.054551	0.145882
C	1.610214	1.546629	0.180449
C	3.328696	-0.017295	-0.269054
C	2.888151	1.290703	-0.272317
C	-4.843889	-0.741762	-1.880485
C	-1.424837	1.248999	0.229108
C	-2.689753	1.433527	0.943094
C	-3.755359	1.924266	0.311779
C	-5.086719	2.134316	0.933402
H	-0.618184	-1.549128	1.327163
H	0.901666	-3.355089	-0.591029
H	-0.209285	-2.128601	-1.134820
H	-0.929397	-4.487387	0.675427
H	-1.220397	-4.384959	-1.038137
H	-2.502175	-2.579161	1.073468
H	-3.250178	-3.933397	0.276558
H	-2.298484	-1.385944	-1.125126
H	-2.979910	-2.772645	-1.937398
H	0.237925	-3.580466	2.392628
H	1.852822	-3.286085	1.769097
H	1.147170	-2.184239	2.949996
H	-5.100392	-2.478684	-0.634350
H	-4.397902	-1.107458	0.192668
H	2.890096	-2.068538	0.120701
H	3.523125	2.095263	-0.612844
H	-5.831233	-0.320882	-1.685895
H	-4.147447	0.087056	-2.019308
H	-4.899280	-1.278442	-2.828827
H	-2.726093	1.164683	1.991611
H	-3.657550	2.191786	-0.735513
H	-5.390637	3.179096	0.846435
H	-5.843762	1.547406	0.408566
H	-5.104078	1.856770	1.985798

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	1.355844
O1	C23	1.366114
O2	N7	1.205501
O3	N7	1.203239
O4	N8	1.204600
O5	N8	1.205724
O6	C23	1.195566
N7	C19	1.462592
N8	C20	1.462046
C9	C13	1.511205
C9	C15	1.527954
C9	H27	1.089993
C9	C10	1.537407
C10	H29	1.092924
C10	H28	1.094945
C10	C11	1.527963
C11	H30	1.093427
C11	C12	1.528258
C11	H31	1.093831
C12	H32	1.095419
C12	H33	1.094208
C12	C14	1.524021
C13	C17	1.395628
C13	C18	1.387907
C14	H35	1.095888
C14	C16	1.523249
C14	H34	1.094391
C15	H38	1.089808
C15	H37	1.091360
C15	H36	1.089627
C16	C22	1.521437
C16	H39	1.094154
C16	H40	1.094485
C17	C19	1.397821
C18	H41	1.081203
C18	C20	1.381698
C19	C21	1.379717
C20	C21	1.380199
C21	H42	1.080031
C22	H44	1.091441
C22	H43	1.090804
C22	H45	1.091076
C23	C24	1.464185
C24	H46	1.083045
C24	C25	1.332254
C25	H47	1.085336
C25	C26	1.484269
C26	H49	1.092259
C26	H48	1.091556
C26	H50	1.088518

Total SCF energy

	Value	Units
Total Energy	-1261.15718138	Eh
Nuclear Repulsion	2483.12436625	Eh
Electronic Energy	-3744.28154763	Eh
One Electron Energy	-6653.21595019	Eh
Two Electron Energy	2908.93440255	Eh
Potential Energy	-2517.19704384	Eh
Kinetic Energy	1256.03986246	Eh
Virial Ratio	2.00407417
Dispersion correction	-0.028040005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.54526	46.19949	-2.34577
y	-29.23889	27.90205	-1.33684
z	1.17706	-0.13973	1.03732
μ [Debye]			7.35183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15718138	Eh
Final Single Point Energy	-1261.18522139
Nuclear Repulsion	2483.12436625	Eh
Dispersion correction	-0.028040005	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License