meptyl-dinocap_CONF225_gas

Title:	meptyl-dinocap_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422140
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_CONF225_gas
O	-0.901503	1.179321	0.955020
O	-0.365063	3.228968	-0.689288
O	1.721807	3.705378	-0.751144
O	4.586980	-0.025200	-1.739021
O	4.145723	-1.934671	-0.876139
O	0.127612	2.634746	2.319105
N	0.802618	2.946622	-0.586754
N	3.894470	-0.777126	-1.101596
C	-0.255066	-1.523774	1.506689
C	-0.648429	-2.773621	0.712182
C	-1.420490	-2.477404	-0.566107
C	-1.822455	-3.737980	-1.321075
C	0.619060	-0.597964	0.689682
C	-2.587471	-3.447353	-2.605223
C	0.443849	-1.887975	2.817295
C	-2.970754	-4.703730	-3.376941
C	0.278375	0.734546	0.458350
C	1.809794	-1.075624	0.159791
C	1.137196	1.556515	-0.279262
C	2.644757	-0.245077	-0.561430
C	2.329585	1.080306	-0.782941
C	-3.729496	-4.401337	-4.660750
C	-0.889417	2.192193	1.874827
C	-2.259699	2.586951	2.207193
C	-2.484523	3.563219	3.085137
C	-3.828708	4.058100	3.476382
H	-1.178163	-0.999363	1.758056
H	-1.256324	-3.407718	1.364985
H	0.242449	-3.366960	0.477736
H	-0.820259	-1.842836	-1.225815
H	-2.315041	-1.894216	-0.322739
H	-2.430320	-4.376475	-0.670982
H	-0.924739	-4.319328	-1.557667
H	-3.491757	-2.875963	-2.369212
H	-1.983546	-2.798197	-3.248447
H	1.362745	-2.449935	2.641590
H	0.703600	-0.998716	3.391403
H	-0.206322	-2.508171	3.435205
H	-2.066782	-5.273844	-3.611337
H	-3.576644	-5.352097	-2.736781
H	2.093175	-2.106664	0.320175
H	2.990403	1.728930	-1.338805
H	-4.655413	-3.861616	-4.455795
H	-3.134640	-3.784227	-5.335998
H	-3.992532	-5.313735	-5.196014
H	-3.072701	2.077211	1.705445
H	-1.630451	4.047006	3.548498
H	-3.969718	3.972947	4.555202
H	-3.927276	5.118225	3.235966
H	-4.632479	3.518196	2.979517

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	1.355219
O1	C23	1.368247
O2	N7	1.205700
O3	N7	1.203180
O4	N8	1.204688
O5	N8	1.205765
O6	C23	1.194816
N7	C19	1.462495
N8	C20	1.461724
C9	C13	1.512852
C9	C10	1.532349
C9	C15	1.529318
C9	H27	1.091009
C10	H29	1.095755
C10	C11	1.522447
C10	H28	1.094425
C11	H31	1.095243
C11	C12	1.523353
C11	H30	1.094609
C12	H33	1.095370
C12	C14	1.522744
C12	H32	1.095352
C13	C17	1.394691
C13	C18	1.388089
C14	H34	1.095409
C14	C16	1.523462
C14	H35	1.095384
C15	H37	1.089886
C15	H36	1.091348
C15	H38	1.090494
C16	H40	1.094206
C16	H39	1.094137
C16	C22	1.521610
C17	C19	1.399028
C18	H41	1.081236
C18	C20	1.380989
C19	C21	1.379224
C20	C21	1.380232
C21	H42	1.079990
C22	H44	1.091164
C22	H43	1.091159
C22	H45	1.090030
C23	C24	1.464231
C24	H46	1.082847
C24	C25	1.332078
C25	C26	1.484861
C25	H47	1.085446
C26	H50	1.088310
C26	H49	1.091504
C26	H48	1.091324

Total SCF energy

	Value	Units
Total Energy	-1261.16035127	Eh
Nuclear Repulsion	2388.52643112	Eh
Electronic Energy	-3649.68678240	Eh
One Electron Energy	-6464.21026556	Eh
Two Electron Energy	2814.52348316	Eh
Potential Energy	-2517.20768793	Eh
Kinetic Energy	1256.04733666	Eh
Virial Ratio	2.00407072
Dispersion correction	-0.023126156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.67072	37.28337	-2.38735
y	-34.65319	33.83692	-0.81627
z	-2.21509	3.49482	1.27974
μ [Debye]			7.19084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16035127	Eh
Final Single Point Energy	-1261.18347743
Nuclear Repulsion	2388.52643112	Eh
Dispersion correction	-0.023126156	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License