meptyl-dinocap_CONF604_gas

Title:	meptyl-dinocap_CONF604_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422063
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_CONF604_gas
O	-0.279209	1.135499	1.281321
O	0.961588	3.507212	1.461330
O	2.265691	3.885342	-0.194520
O	4.809276	-1.654508	-0.910763
O	5.428422	0.386589	-1.100352
O	-0.917145	2.159736	-0.611191
N	1.675902	3.153480	0.556670
N	4.631447	-0.466785	-0.803705
C	0.114608	-1.613683	0.939427
C	-0.722924	-1.893380	-0.319329
C	-1.942408	-2.772326	-0.070970
C	-2.787678	-2.970917	-1.323237
C	1.173886	-0.586664	0.608027
C	-4.001600	-3.860969	-1.089893
C	0.707088	-2.889777	1.532806
C	-4.844996	-4.071268	-2.341152
C	0.916744	0.778821	0.753144
C	2.405885	-0.973644	0.102731
C	1.882596	1.716623	0.379947
C	3.344074	-0.027605	-0.267829
C	3.096920	1.323498	-0.146202
C	-6.051079	-4.967408	-2.100255
C	-1.138432	1.891359	0.532147
C	-2.309061	2.261385	1.330072
C	-3.275950	3.009302	0.800274
C	-4.488999	3.464180	1.525849
H	-0.548645	-1.184617	1.693964
H	-0.080065	-2.358361	-1.075256
H	-1.051423	-0.944480	-0.754258
H	-2.558231	-2.323960	0.716671
H	-1.633473	-3.752042	0.305230
H	-2.166695	-3.404811	-2.114202
H	-3.116390	-1.996685	-1.700003
H	-3.671386	-4.833746	-0.709282
H	-4.625344	-3.426848	-0.300796
H	-0.082174	-3.524046	1.933098
H	1.245214	-3.482882	0.791118
H	1.392561	-2.669830	2.351504
H	-5.179417	-3.100876	-2.720053
H	-4.221041	-4.502337	-3.129733
H	2.635235	-2.022948	-0.013668
H	3.830655	2.057730	-0.444531
H	-6.711833	-4.547647	-1.339946
H	-6.638948	-5.100797	-3.008517
H	-5.746878	-5.957870	-1.757866
H	-2.348660	1.929269	2.360051
H	-3.176895	3.324373	-0.233834
H	-5.392021	3.126846	1.013407
H	-4.519522	3.104087	2.552567
H	-4.533507	4.554937	1.542560

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	1.355173
O1	C23	1.367790
O2	N7	1.205728
O3	N7	1.203229
O4	N8	1.205724
O5	N8	1.204747
O6	C23	1.195080
N7	C19	1.462365
N8	C20	1.461975
C9	C15	1.526940
C9	H27	1.092396
C9	C10	1.537582
C9	C13	1.512172
C10	H29	1.094297
C10	H28	1.095856
C10	C11	1.523604
C11	C12	1.523841
C11	H30	1.095741
C11	H31	1.093988
C12	H33	1.095049
C12	C14	1.523236
C12	H32	1.095221
C13	C18	1.386686
C13	C17	1.397043
C14	H34	1.095537
C14	H35	1.095533
C14	C16	1.523546
C15	H37	1.091538
C15	H38	1.090191
C15	H36	1.088791
C16	H40	1.094075
C16	C22	1.521754
C16	H39	1.094104
C17	C19	1.397003
C18	H41	1.080365
C18	C20	1.382933
C19	C21	1.380566
C20	C21	1.378897
C21	H42	1.080030
C22	H45	1.091230
C22	H44	1.090102
C22	H43	1.091268
C23	C24	1.464232
C24	H46	1.082925
C24	C25	1.332269
C25	H47	1.085569
C25	C26	1.484877
C26	H48	1.091714
C26	H50	1.091793
C26	H49	1.088462

Total SCF energy

	Value	Units
Total Energy	-1261.15960910	Eh
Nuclear Repulsion	2370.32072534	Eh
Electronic Energy	-3631.48033444	Eh
One Electron Energy	-6427.75643383	Eh
Two Electron Energy	2796.27609938	Eh
Potential Energy	-2517.19440615	Eh
Kinetic Energy	1256.03479704	Eh
Virial Ratio	2.00408015
Dispersion correction	-0.023010569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.66260	53.16854	-2.49406
y	-38.38678	37.39992	-0.98686
z	-3.88341	4.92444	1.04102
μ [Debye]			7.31312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1596091	Eh
Final Single Point Energy	-1261.18261967
Nuclear Repulsion	2370.32072534	Eh
Dispersion correction	-0.023010569	Eh

Report data

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