meptyl-dinocap_CONF1228_gas

Title:	meptyl-dinocap_CONF1228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422213
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_CONF1228_gas
O	-0.883611	1.605501	0.667707
O	0.305811	3.806462	-0.306407
O	2.419857	3.821039	0.034675
O	3.781945	-2.041851	-1.176730
O	4.717093	-0.133179	-1.435611
O	0.096061	2.485085	2.485420
N	1.366020	3.262203	-0.122466
N	3.790090	-0.837193	-1.125020
C	-0.851873	-1.190419	0.631524
C	-1.016629	-2.468429	-0.199345
C	-2.379473	-3.128904	-0.019802
C	-2.519697	-4.455335	-0.762090
C	0.319796	-0.351569	0.171325
C	-2.397943	-4.349696	-2.277786
C	-0.693973	-1.491199	2.125511
C	-2.642088	-5.675361	-2.987956
C	0.273649	1.042763	0.244269
C	1.483476	-0.948061	-0.290093
C	1.385702	1.800286	-0.131747
C	2.575574	-0.178612	-0.647854
C	2.549435	1.197520	-0.565993
C	-2.494099	-5.573453	-4.498969
C	-0.875341	2.376306	1.798161
C	-2.192656	2.980903	2.004315
C	-2.410796	3.779398	3.048099
C	-3.697735	4.460109	3.339941
H	-1.762256	-0.601142	0.497287
H	-0.237082	-3.192898	0.062471
H	-0.870388	-2.225647	-1.255159
H	-3.160480	-2.438425	-0.355975
H	-2.568833	-3.305437	1.042323
H	-3.491619	-4.892325	-0.513951
H	-1.770788	-5.160563	-0.386028
H	-3.108865	-3.602498	-2.648271
H	-1.404606	-3.981202	-2.551992
H	-1.560842	-2.024220	2.515610
H	0.187325	-2.110257	2.302130
H	-0.577450	-0.581548	2.714457
H	-1.945142	-6.425521	-2.602275
H	-3.643336	-6.040411	-2.740424
H	1.545535	-2.024088	-0.363058
H	3.407800	1.793066	-0.839779
H	-1.490229	-5.248484	-4.777096
H	-2.675020	-6.532100	-4.985211
H	-3.198597	-4.853796	-4.918971
H	-2.967162	2.774020	1.276428
H	-1.593720	3.959907	3.739506
H	-3.559589	5.542788	3.350845
H	-4.470115	4.220668	2.611750
H	-4.060395	4.186117	4.332134

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	1.368260
O1	C17	1.354705
O2	N7	1.205859
O3	N7	1.203147
O4	N8	1.205795
O5	N8	1.204756
O6	C23	1.194897
N7	C19	1.462079
N8	C20	1.461665
C9	C15	1.532122
C9	C13	1.512700
C9	C10	1.533231
C9	H27	1.092732
C10	H28	1.095945
C10	H29	1.093194
C10	C11	1.525060
C11	H31	1.093220
C11	H30	1.095329
C11	C12	1.526458
C12	C14	1.524243
C12	H32	1.094151
C12	H33	1.095278
C13	C18	1.386672
C13	C17	1.397001
C14	H35	1.094393
C14	H34	1.095890
C14	C16	1.523593
C15	H38	1.089908
C15	H37	1.091381
C15	H36	1.089840
C16	C22	1.521659
C16	H40	1.094089
C16	H39	1.094177
C17	C19	1.397101
C18	C20	1.383012
C18	H41	1.080282
C19	C21	1.380641
C20	C21	1.378812
C21	H42	1.080011
C22	H43	1.091199
C22	H45	1.091158
C22	H44	1.090031
C23	C24	1.464020
C24	H46	1.082811
C24	C25	1.332165
C25	H47	1.085468
C25	C26	1.484840
C26	H49	1.088193
C26	H48	1.091511
C26	H50	1.091348

Total SCF energy

	Value	Units
Total Energy	-1261.15808150	Eh
Nuclear Repulsion	2365.63986331	Eh
Electronic Energy	-3626.79794481	Eh
One Electron Energy	-6418.40635525	Eh
Two Electron Energy	2791.60841044	Eh
Potential Energy	-2517.19682067	Eh
Kinetic Energy	1256.03873918	Eh
Virial Ratio	2.00407578
Dispersion correction	-0.023069605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42728	39.70375	-2.72353
y	-39.79944	39.18698	-0.61246
z	-3.85160	4.60098	0.74938
μ [Debye]			7.34677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1580815	Eh
Final Single Point Energy	-1261.1811511
Nuclear Repulsion	2365.63986331	Eh
Dispersion correction	-0.023069605	Eh

Report data

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