meptyl-dinocap_CONF1929_gas

Title:	meptyl-dinocap_CONF1929_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422158
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_CONF1929_gas
O	-0.953075	1.268442	0.880234
O	1.973405	3.784720	-0.286463
O	-0.133777	3.440457	-0.443879
O	4.744820	0.005135	-1.303353
O	4.117153	-1.947672	-0.688482
O	-0.038524	2.477709	2.534830
N	1.002025	3.074591	-0.272715
N	3.949650	-0.761132	-0.821995
C	-0.482106	-1.492583	1.279729
C	-0.847908	-2.663724	0.363055
C	-1.475603	-2.243530	-0.958960
C	-1.908213	-3.431672	-1.808358
C	0.511895	-0.556220	0.629354
C	-2.539499	-3.018173	-3.132058
C	0.058709	-1.979653	2.624977
C	-2.939364	-4.188352	-4.026589
C	0.257748	0.807407	0.482440
C	1.729515	-1.052031	0.184746
C	1.231251	1.643344	-0.074461
C	2.675057	-0.209067	-0.365752
C	2.448942	1.146563	-0.491561
C	-4.041377	-5.064488	-3.445096
C	-1.011170	2.153095	1.921612
C	-2.396102	2.574170	2.144448
C	-2.702379	3.377579	3.161869
C	-4.069831	3.866469	3.472271
H	-1.402693	-0.940416	1.473987
H	-1.547598	-3.305644	0.907420
H	0.033303	-3.287052	0.174134
H	-0.771359	-1.628255	-1.528123
H	-2.341349	-1.602265	-0.760866
H	-2.609406	-4.043842	-1.233007
H	-1.041280	-4.071914	-2.006310
H	-3.419430	-2.395571	-2.936107
H	-1.835845	-2.379675	-3.675050
H	0.296836	-1.145582	3.285041
H	-0.680283	-2.605080	3.127106
H	0.964647	-2.575641	2.503026
H	-3.269034	-3.796129	-4.991966
H	-2.057263	-4.800597	-4.237643
H	1.946198	-2.107098	0.278439
H	3.197556	1.803699	-0.908811
H	-3.730707	-5.557858	-2.523751
H	-4.932948	-4.476682	-3.218577
H	-4.334105	-5.846726	-4.145532
H	-3.152386	2.218193	1.455960
H	-1.903110	3.708263	3.817730
H	-4.096288	4.957579	3.455187
H	-4.813975	3.494284	2.770571
H	-4.364705	3.567007	4.479812

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	1.367645
O1	C17	1.355318
O2	N7	1.203350
O3	N7	1.205488
O4	N8	1.204644
O5	N8	1.205720
O6	C23	1.194760
N7	C19	1.462982
N8	C20	1.462026
C9	C13	1.512548
C9	C10	1.531559
C9	C15	1.529513
C9	H27	1.090919
C10	H29	1.095793
C10	H28	1.094514
C10	C11	1.522592
C11	H31	1.095435
C11	C12	1.523256
C11	H30	1.094746
C12	C14	1.523708
C12	H33	1.095750
C12	H32	1.094282
C13	C17	1.394867
C13	C18	1.387841
C14	H34	1.095586
C14	C16	1.526236
C14	H35	1.094371
C15	H36	1.089983
C15	H38	1.091237
C15	H37	1.090597
C16	H39	1.092920
C16	H40	1.094299
C16	C22	1.523214
C17	C19	1.398799
C18	H41	1.081155
C18	C20	1.381190
C19	C21	1.379687
C20	C21	1.380105
C21	H42	1.079976
C22	H44	1.091662
C22	H45	1.090044
C22	H43	1.090324
C23	C24	1.464581
C24	H46	1.082913
C24	C25	1.332072
C25	C26	1.485021
C25	H47	1.085512
C26	H49	1.088419
C26	H48	1.091564
C26	H50	1.091681

Total SCF energy

	Value	Units
Total Energy	-1261.15888197	Eh
Nuclear Repulsion	2390.55065758	Eh
Electronic Energy	-3651.70953955	Eh
One Electron Energy	-6468.24086252	Eh
Two Electron Energy	2816.53132297	Eh
Potential Energy	-2517.20410939	Eh
Kinetic Energy	1256.04522741	Eh
Virial Ratio	2.00407123
Dispersion correction	-0.023412484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.38095	39.83011	-2.55083
y	-35.36654	34.53329	-0.83325
z	-5.07985	6.00978	0.92993
μ [Debye]			7.21880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15888197	Eh
Final Single Point Energy	-1261.18229446
Nuclear Repulsion	2390.55065758	Eh
Dispersion correction	-0.023412484	Eh

Report data

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