meptyl-dinocap_CONF252_gas

Title:	meptyl-dinocap_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422130
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_CONF252_gas
O	-0.923391	1.295672	0.965484
O	-0.273610	3.378703	-0.589773
O	1.836273	3.736356	-0.662256
O	3.951734	-2.015114	-0.979551
O	4.498138	-0.101540	-1.770223
O	0.177583	2.632988	2.392840
N	0.876719	3.026291	-0.510865
N	3.763775	-0.838241	-1.162481
C	-0.418051	-1.441615	1.439798
C	-0.751033	-2.747124	0.712661
C	-1.430510	-2.550902	-0.636029
C	-1.779465	-3.864801	-1.323046
C	0.498388	-0.549325	0.631785
C	-2.443524	-3.669170	-2.679819
C	0.207039	-1.707630	2.810935
C	-2.776746	-4.977399	-3.385155
C	0.231198	0.807873	0.450478
C	1.663173	-1.070508	0.086415
C	1.134273	1.609304	-0.255818
C	2.543506	-0.259612	-0.603021
C	2.300667	1.087758	-0.776123
C	-3.428554	-4.766722	-4.744054
C	-0.859877	2.269134	1.924631
C	-2.207884	2.728966	2.264598
C	-2.384367	3.678311	3.182402
C	-3.701368	4.234072	3.584354
H	-1.360721	-0.915535	1.598714
H	-1.404865	-3.332664	1.366279
H	0.151365	-3.355889	0.589206
H	-0.785481	-1.963419	-1.296933
H	-2.339973	-1.955934	-0.500098
H	-2.437740	-4.454084	-0.675620
H	-0.869117	-4.461030	-1.447815
H	-3.358879	-3.080375	-2.555805
H	-1.787601	-3.070139	-3.320761
H	-0.466611	-2.301194	3.430012
H	1.144936	-2.258500	2.719699
H	0.420163	-0.779413	3.341406
H	-1.862661	-5.566501	-3.505348
H	-3.437415	-5.574801	-2.749660
H	1.890804	-2.120179	0.209227
H	2.996702	1.719495	-1.307946
H	-2.775885	-4.202547	-5.412199
H	-3.656542	-5.714739	-5.231386
H	-4.362939	-4.210300	-4.653836
H	-3.044298	2.290022	1.735086
H	-1.508431	4.091466	3.672673
H	-3.738314	5.305902	3.380016
H	-4.530422	3.757469	3.064457
H	-3.854366	4.119734	4.659022

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	1.355085
O1	C23	1.368074
O2	N7	1.205685
O3	N7	1.203269
O4	N8	1.205745
O5	N8	1.204727
O6	C23	1.194961
N7	C19	1.462612
N8	C20	1.461801
C9	C13	1.512920
C9	C10	1.530999
C9	C15	1.530202
C9	H27	1.091165
C10	H29	1.095517
C10	C11	1.522878
C10	H28	1.094335
C11	H31	1.095257
C11	C12	1.523185
C11	H30	1.094529
C12	H33	1.095349
C12	H32	1.095327
C12	C14	1.523180
C13	C17	1.395080
C13	C18	1.387726
C14	H35	1.095390
C14	H34	1.095415
C14	C16	1.523154
C15	H38	1.090141
C15	H37	1.091528
C15	H36	1.090586
C16	H40	1.094178
C16	H39	1.094093
C16	C22	1.521790
C17	C19	1.398817
C18	H41	1.081068
C18	C20	1.381253
C19	C21	1.379566
C20	C21	1.379979
C21	H42	1.079996
C22	H45	1.091247
C22	H44	1.090049
C22	H43	1.091187
C23	C24	1.464290
C24	H46	1.082887
C24	C25	1.332204
C25	C26	1.484900
C25	H47	1.085508
C26	H49	1.088473
C26	H48	1.091759
C26	H50	1.091509

Total SCF energy

	Value	Units
Total Energy	-1261.16019704	Eh
Nuclear Repulsion	2384.59414318	Eh
Electronic Energy	-3645.75434022	Eh
One Electron Energy	-6456.34528868	Eh
Two Electron Energy	2810.59094846	Eh
Potential Energy	-2517.20395188	Eh
Kinetic Energy	1256.04375484	Eh
Virial Ratio	2.00407346
Dispersion correction	-0.023155253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.81380	36.39354	-2.42027
y	-35.58360	34.84336	-0.74024
z	-2.45856	3.71465	1.25609
μ [Debye]			7.18183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16019704	Eh
Final Single Point Energy	-1261.18335229
Nuclear Repulsion	2384.59414318	Eh
Dispersion correction	-0.023155253	Eh

Report data

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