meptyl-dinocap_CONF353_gas

Title:	meptyl-dinocap_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422106
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_CONF353_gas
O	-0.896922	1.615121	-0.924315
O	0.444833	3.501206	0.449146
O	1.468819	2.668412	2.135928
O	3.752997	-2.451306	-0.356754
O	4.443203	-0.950968	1.006464
O	-1.698195	1.411477	1.164097
N	0.995835	2.600747	1.031914
N	3.651937	-1.392712	0.212950
C	-0.547507	-0.842048	-2.345970
C	-1.902202	-1.235883	-1.733628
C	-1.810877	-2.040714	-0.440047
C	-1.156299	-3.410038	-0.600896
C	0.428557	-0.288376	-1.328194
C	-0.877769	-4.117534	0.722560
C	-0.717378	0.052388	-3.573940
C	0.281968	-3.512745	1.508033
C	0.218089	0.904456	-0.631937
C	1.579017	-1.011026	-1.047421
C	1.145316	1.330839	0.322635
C	2.472868	-0.583279	-0.082806
C	2.268771	0.585162	0.618927
C	0.548176	-4.239319	2.817965
C	-1.805245	1.871737	0.066314
C	-2.873360	2.732523	-0.444849
C	-3.879528	3.101416	0.347030
C	-4.997396	3.988770	-0.062092
H	-0.086098	-1.765863	-2.707191
H	-2.439631	-1.818754	-2.488836
H	-2.511492	-0.344588	-1.568678
H	-2.821725	-2.182430	-0.047474
H	-1.288700	-1.453216	0.319406
H	-0.211252	-3.327528	-1.147805
H	-1.802301	-4.034471	-1.225686
H	-1.782570	-4.113352	1.340243
H	-0.654550	-5.170384	0.525722
H	-1.306023	-0.471117	-4.328348
H	-1.230951	0.983744	-3.345025
H	0.245548	0.298719	-4.021636
H	1.183563	-3.539456	0.887292
H	0.088233	-2.456372	1.714768
H	1.765609	-1.934239	-1.577691
H	2.964775	0.915488	1.375885
H	0.782895	-5.291125	2.646450
H	1.387929	-3.799228	3.355649
H	-0.321103	-4.200135	3.476357
H	-2.806494	3.070977	-1.471501
H	-3.889527	2.740824	1.370817
H	-5.956338	3.485190	0.073454
H	-5.025106	4.878734	0.569475
H	-4.918199	4.307074	-1.099946

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	1.368301
O1	C17	1.354171
O2	N7	1.205839
O3	N7	1.202971
O4	N8	1.206398
O5	N8	1.204535
O6	C23	1.195168
N7	C19	1.462220
N8	C20	1.460430
C9	C13	1.514966
C9	H27	1.093990
C9	C15	1.528654
C9	C10	1.537943
C10	C11	1.526252
C10	H29	1.092177
C10	H28	1.094946
C11	H31	1.092974
C11	H30	1.093623
C11	C12	1.526235
C12	H33	1.094348
C12	C14	1.526324
C12	H32	1.095003
C13	C18	1.387305
C13	C17	1.397111
C14	H35	1.094105
C14	H34	1.095543
C14	C16	1.525689
C15	H37	1.087926
C15	H36	1.090730
C15	H38	1.090109
C16	C22	1.521413
C16	H40	1.093708
C16	H39	1.094946
C17	C19	1.397412
C18	C20	1.382902
C18	H41	1.080891
C19	C21	1.380570
C20	C21	1.378165
C21	H42	1.080057
C22	H44	1.089940
C22	H43	1.091241
C22	H45	1.091174
C23	C24	1.463936
C24	H46	1.083068
C24	C25	1.332490
C25	H47	1.085480
C25	C26	1.484724
C26	H50	1.088453
C26	H49	1.091641
C26	H48	1.091575

Total SCF energy

	Value	Units
Total Energy	-1261.15574003	Eh
Nuclear Repulsion	2518.97314151	Eh
Electronic Energy	-3780.12888154	Eh
One Electron Energy	-6725.20716893	Eh
Two Electron Energy	2945.07828739	Eh
Potential Energy	-2517.19367413	Eh
Kinetic Energy	1256.03793411	Eh
Virial Ratio	2.00407456
Dispersion correction	-0.028240523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52303	27.24368	-2.27936
y	-23.79065	23.92259	0.13194
z	-6.54167	5.00420	-1.53747
μ [Debye]			6.99650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15574003	Eh
Final Single Point Energy	-1261.18398055
Nuclear Repulsion	2518.97314151	Eh
Dispersion correction	-0.028240523	Eh

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