meptyl-dinocap_CONF235_gas

Title:	meptyl-dinocap_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422135
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_CONF235_gas
O	-0.921886	1.233699	0.929368
O	1.808712	3.727980	-0.653037
O	-0.291270	3.308934	-0.642840
O	4.602896	-0.050988	-1.650681
O	4.091947	-1.966876	-0.842104
O	0.109685	2.607442	2.373220
N	0.865896	2.991431	-0.525324
N	3.875314	-0.798758	-1.048500
C	-0.351098	-1.488150	1.453582
C	-0.701742	-2.758292	0.672984
C	-1.412168	-2.496428	-0.648069
C	-1.783051	-3.776676	-1.385406
C	0.561554	-0.574880	0.665225
C	-2.501332	-3.521662	-2.703860
C	0.283966	-1.815717	2.806080
C	-2.857830	-4.799482	-3.452721
C	0.259387	0.770016	0.453077
C	1.753785	-1.070869	0.156168
C	1.156658	1.585915	-0.243987
C	2.626221	-0.246633	-0.527094
C	2.349387	1.090476	-0.728229
C	-3.575710	-4.535011	-4.768031
C	-0.906901	2.210818	1.886293
C	-2.274302	2.632627	2.196874
C	-2.496586	3.575196	3.111645
C	-3.837016	4.090711	3.489010
H	-1.287511	-0.961950	1.644955
H	-1.340481	-3.376198	1.311634
H	0.198896	-3.357271	0.498289
H	-0.780701	-1.880444	-1.296122
H	-2.315659	-1.905914	-0.462113
H	-2.413723	-4.399784	-0.742112
H	-0.876356	-4.361691	-1.573471
H	-3.413217	-2.944583	-2.515810
H	-1.874741	-2.890258	-3.343034
H	-0.389200	-2.430673	3.404423
H	1.217358	-2.368652	2.687140
H	0.505010	-0.911161	3.372707
H	-1.946030	-5.373807	-3.642030
H	-3.482998	-5.431171	-2.814443
H	2.008658	-2.111325	0.302785
H	3.039927	1.733615	-1.253485
H	-2.960801	-3.935509	-5.441133
H	-3.819824	-5.462857	-5.285421
H	-4.508763	-3.992395	-4.607837
H	-3.086635	2.169832	1.650400
H	-1.642862	4.011947	3.620232
H	-4.016033	3.948212	4.556237
H	-3.895172	5.165486	3.308182
H	-4.640180	3.606272	2.937186

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	1.367732
O1	C17	1.355456
O2	N7	1.203211
O3	N7	1.205675
O4	N8	1.204640
O5	N8	1.205831
O6	C23	1.194929
N7	C19	1.462590
N8	C20	1.461827
C9	C10	1.531517
C9	C15	1.529659
C9	C13	1.512780
C9	H27	1.091045
C10	H29	1.095647
C10	C11	1.522649
C10	H28	1.094381
C11	H31	1.095254
C11	C12	1.523238
C11	H30	1.094605
C12	H32	1.095371
C12	C14	1.522918
C12	H33	1.095311
C13	C17	1.394653
C13	C18	1.388005
C14	H35	1.095368
C14	H34	1.095407
C14	C16	1.523387
C15	H38	1.090022
C15	H37	1.091377
C15	H36	1.090568
C16	H40	1.094196
C16	H39	1.094105
C16	C22	1.521623
C17	C19	1.398815
C18	H41	1.081206
C18	C20	1.381071
C19	C21	1.379330
C20	C21	1.380200
C21	H42	1.079985
C22	H43	1.091138
C22	H45	1.091184
C22	H44	1.090038
C23	C24	1.464298
C24	H46	1.082912
C24	C25	1.332161
C25	C26	1.484895
C25	H47	1.085475
C26	H50	1.088239
C26	H49	1.091431
C26	H48	1.091479

Total SCF energy

	Value	Units
Total Energy	-1261.16028630	Eh
Nuclear Repulsion	2386.14994418	Eh
Electronic Energy	-3647.31023048	Eh
One Electron Energy	-6459.45221798	Eh
Two Electron Energy	2812.14198749	Eh
Potential Energy	-2517.20747041	Eh
Kinetic Energy	1256.04718410	Eh
Virial Ratio	2.00407079
Dispersion correction	-0.023138402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.60435	37.17384	-2.43052
y	-35.06629	34.27012	-0.79617
z	-3.20387	4.41607	1.21220
μ [Debye]			7.19412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1602863	Eh
Final Single Point Energy	-1261.18342471
Nuclear Repulsion	2386.14994418	Eh
Dispersion correction	-0.023138402	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License