meptyl-dinocap_CONF249_gas

Title:	meptyl-dinocap_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422131
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_CONF249_gas
O	-0.489643	0.724260	1.125466
O	1.580905	3.652494	-0.712593
O	0.314186	3.277501	0.972496
O	5.051383	-1.408675	-0.669175
O	5.315230	0.664940	-1.133780
O	-1.268309	1.359185	-0.881788
N	1.104346	2.935848	0.128277
N	4.669463	-0.266353	-0.724950
C	0.361401	-1.930132	1.140697
C	-0.478038	-2.415190	-0.053382
C	-1.603077	-3.369063	0.328365
C	-2.465765	-3.797077	-0.857778
C	1.249348	-0.795271	0.682405
C	-3.165906	-2.663730	-1.604693
C	1.143292	-3.065879	1.794323
C	-4.083913	-1.811227	-0.736782
C	0.759928	0.513730	0.644947
C	2.541290	-1.026924	0.237424
C	1.558730	1.546103	0.148931
C	3.312905	0.010397	-0.255553
C	2.835135	1.301926	-0.318524
C	-4.823883	-0.753309	-1.541319
C	-1.454171	1.217275	0.290657
C	-2.678393	1.494072	1.043909
C	-3.740099	2.017293	0.432082
C	-5.020424	2.360250	1.100584
H	-0.325510	-1.534859	1.893472
H	0.185917	-2.895686	-0.781063
H	-0.897395	-1.549214	-0.570854
H	-2.227740	-2.900429	1.095572
H	-1.189081	-4.268821	0.790765
H	-3.220565	-4.503580	-0.499370
H	-1.844800	-4.355806	-1.564621
H	-2.431266	-2.017055	-2.094214
H	-3.753508	-3.100978	-2.417837
H	0.463143	-3.769600	2.271463
H	1.731912	-3.634510	1.072063
H	1.819414	-2.696633	2.565850
H	-4.803140	-2.457787	-0.223897
H	-3.508019	-1.316987	0.051234
H	2.950329	-2.026298	0.264184
H	3.439635	2.105349	-0.712924
H	-5.443176	-1.205061	-2.317828
H	-5.479174	-0.154452	-0.907421
H	-4.124046	-0.074890	-2.032356
H	-2.681532	1.284395	2.106316
H	-3.675012	2.220817	-0.632011
H	-5.228242	3.427117	0.997339
H	-5.852152	1.837378	0.624067
H	-5.017700	2.111879	2.160271

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	1.355230
O1	C23	1.367583
O2	N7	1.203226
O3	N7	1.205730
O4	N8	1.205767
O5	N8	1.204767
O6	C23	1.195538
N7	C19	1.462287
N8	C20	1.461908
C9	C13	1.512082
C9	H27	1.093050
C9	C15	1.525943
C9	C10	1.538104
C10	H29	1.092498
C10	H28	1.096007
C10	C11	1.523587
C11	H31	1.093056
C11	H30	1.094727
C11	C12	1.527862
C12	H33	1.094259
C12	C14	1.527270
C12	H32	1.094224
C13	C17	1.398005
C13	C18	1.385924
C14	C16	1.524063
C14	H35	1.094379
C14	H34	1.094310
C15	H37	1.091547
C15	H36	1.088801
C15	H38	1.090292
C16	C22	1.521192
C16	H40	1.094028
C16	H39	1.094705
C17	C19	1.396392
C18	H41	1.080175
C18	C20	1.383637
C19	C21	1.381067
C20	C21	1.378505
C21	H42	1.080028
C22	H45	1.091394
C22	H44	1.090808
C22	H43	1.091132
C23	C24	1.463805
C24	H46	1.082905
C24	C25	1.332408
C25	H47	1.085335
C25	C26	1.484502
C26	H49	1.091895
C26	H50	1.088408
C26	H48	1.091812

Total SCF energy

	Value	Units
Total Energy	-1261.15769923	Eh
Nuclear Repulsion	2476.77218887	Eh
Electronic Energy	-3737.92988811	Eh
One Electron Energy	-6640.59330205	Eh
Two Electron Energy	2902.66341395	Eh
Potential Energy	-2517.19304831	Eh
Kinetic Energy	1256.03534908	Eh
Virial Ratio	2.00407819
Dispersion correction	-0.027510995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.27419	45.98488	-2.28931
y	-29.63154	28.41132	-1.22022
z	0.93711	0.23241	1.16952
μ [Debye]			7.23303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15769923	Eh
Final Single Point Energy	-1261.18521023
Nuclear Repulsion	2476.77218887	Eh
Dispersion correction	-0.027510995	Eh

Report data

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