meptyl-dinocap_CONF360_gas

Title:	meptyl-dinocap_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422104
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_CONF360_gas
O	-0.426190	1.345277	1.754023
O	1.026778	3.559765	1.328678
O	1.777713	3.677163	-0.673387
O	4.200459	-0.215573	-2.116231
O	3.489960	-2.154982	-1.550994
O	-1.514474	2.311972	0.045382
N	1.388749	3.068439	0.288826
N	3.457893	-0.950215	-1.515965
C	-0.375655	-1.478019	1.586593
C	-1.048260	-2.491757	0.655544
C	-1.855429	-1.854318	-0.468800
C	-2.542630	-2.865890	-1.381827
C	0.577110	-0.574789	0.835215
C	-1.580635	-3.728757	-2.192084
C	0.355968	-2.174911	2.734398
C	-2.288194	-4.657017	-3.170925
C	0.508255	0.815132	0.928259
C	1.568071	-1.134077	0.040084
C	1.399459	1.608720	0.198332
C	2.435776	-0.331176	-0.673957
C	2.357902	1.045795	-0.618366
C	-1.322368	-5.521453	-3.968408
C	-1.402129	2.143611	1.222993
C	-2.236322	2.694766	2.292942
C	-3.257474	3.500759	2.005827
C	-4.148479	4.129891	3.013569
H	-1.166141	-0.865243	2.022603
H	-1.708878	-3.118631	1.263091
H	-0.295720	-3.173343	0.247582
H	-1.211470	-1.208389	-1.073869
H	-2.610521	-1.193899	-0.031056
H	-3.197365	-2.324875	-2.071368
H	-3.200231	-3.510755	-0.788412
H	-0.889728	-3.080398	-2.742627
H	-0.957583	-4.331494	-1.523648
H	0.802516	-1.454987	3.420042
H	-0.335703	-2.796005	3.304665
H	1.153367	-2.823241	2.366462
H	-2.986381	-5.297100	-2.622975
H	-2.900104	-4.062738	-3.856037
H	1.651130	-2.209349	-0.037927
H	3.029924	1.669561	-1.189136
H	-1.849233	-6.177299	-4.661687
H	-0.633655	-4.909799	-4.553359
H	-0.720883	-6.152497	-3.312007
H	-1.984190	2.442326	3.315442
H	-3.458418	3.729074	0.963763
H	-4.098921	5.217813	2.936384
H	-5.189191	3.855184	2.831346
H	-3.889928	3.846619	4.032261

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	1.355038
O1	C23	1.368133
O2	N7	1.205702
O3	N7	1.203201
O4	N8	1.204750
O5	N8	1.205703
O6	C23	1.194878
N7	C19	1.462561
N8	C20	1.461817
C9	C15	1.529179
C9	C13	1.512665
C9	C10	1.531964
C9	H27	1.091085
C10	C11	1.523811
C10	H28	1.094760
C10	H29	1.094216
C11	H30	1.094539
C11	C12	1.526152
C11	H31	1.094503
C12	H32	1.094003
C12	H33	1.095642
C12	C14	1.525284
C13	C17	1.394732
C13	C18	1.388179
C14	H35	1.094665
C14	C16	1.523298
C14	H34	1.095819
C15	H36	1.089864
C15	H38	1.091583
C15	H37	1.090583
C16	H40	1.094066
C16	H39	1.094267
C16	C22	1.521857
C17	C19	1.398864
C18	H41	1.081293
C18	C20	1.381093
C19	C21	1.379309
C20	C21	1.380291
C21	H42	1.080035
C22	H43	1.090118
C22	H44	1.091153
C22	H45	1.091267
C23	C24	1.464391
C24	H46	1.082960
C24	C25	1.332220
C25	H47	1.085543
C25	C26	1.485005
C26	H48	1.091782
C26	H49	1.091673
C26	H50	1.088497

Total SCF energy

	Value	Units
Total Energy	-1261.15877622	Eh
Nuclear Repulsion	2419.75035795	Eh
Electronic Energy	-3680.90913417	Eh
One Electron Energy	-6526.75821052	Eh
Two Electron Energy	2845.84907635	Eh
Potential Energy	-2517.19975120	Eh
Kinetic Energy	1256.04097499	Eh
Virial Ratio	2.00407455
Dispersion correction	-0.024122957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.06034	32.98684	-2.07351
y	-35.27334	34.64712	-0.62622
z	-1.56111	3.31601	1.75490
μ [Debye]			7.08576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15877622	Eh
Final Single Point Energy	-1261.18289917
Nuclear Repulsion	2419.75035795	Eh
Dispersion correction	-0.024122957	Eh

Report data

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