meptyl-dinocap_CONF1121_gas

Title:	meptyl-dinocap_CONF1121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422231
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_CONF1121_gas
O	-0.610498	1.188782	1.002031
O	0.671687	3.552302	0.974255
O	2.024899	3.708718	-0.679038
O	5.203766	0.103460	-0.958205
O	4.558193	-1.890276	-0.517555
O	-1.085928	1.985280	-1.041535
N	1.408433	3.083193	0.143051
N	4.386393	-0.698759	-0.584613
C	-0.181927	-1.604948	1.121377
C	-0.672287	-2.474976	-0.043015
C	-1.335784	-1.689568	-1.166371
C	-1.843712	-2.562655	-2.311481
C	0.863671	-0.612513	0.662598
C	-2.908578	-3.589267	-1.931478
C	0.342644	-2.464333	2.271783
C	-4.160862	-2.989129	-1.302819
C	0.611837	0.758942	0.605328
C	2.115779	-1.068089	0.273408
C	1.607158	1.634569	0.161108
C	3.079799	-0.186255	-0.175211
C	2.840729	1.171265	-0.246495
C	-5.250033	-4.024811	-1.062971
C	-1.413935	1.824636	0.096015
C	-2.691902	2.238387	0.675794
C	-3.015085	2.135842	1.964516
C	-4.310124	2.586163	2.538453
H	-1.043754	-1.051096	1.497164
H	-1.376736	-3.204322	0.368176
H	0.162703	-3.060863	-0.444601
H	-0.630470	-0.962852	-1.577855
H	-2.162242	-1.099635	-0.757527
H	-0.995162	-3.082505	-2.766701
H	-2.246037	-1.908702	-3.090504
H	-3.193799	-4.139087	-2.833632
H	-2.488508	-4.341006	-1.254911
H	-0.453314	-3.104108	2.653623
H	1.158101	-3.119244	1.960480
H	0.703910	-1.852303	3.098062
H	-3.909284	-2.507377	-0.353264
H	-4.545346	-2.193952	-1.949437
H	2.337057	-2.125622	0.308917
H	3.595104	1.856659	-0.603928
H	-4.902313	-4.818329	-0.399350
H	-6.134623	-3.579494	-0.607229
H	-5.562270	-4.494381	-1.997051
H	-3.379488	2.674931	-0.038140
H	-2.303249	1.711583	2.663920
H	-4.979049	2.993961	1.782880
H	-4.817530	1.758813	3.038315
H	-4.143378	3.351463	3.298882

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	1.355079
O1	C23	1.367730
O2	N7	1.205719
O3	N7	1.202972
O4	N8	1.204668
O5	N8	1.205705
O6	C23	1.194745
N7	C19	1.462303
N8	C20	1.462005
C9	H27	1.091198
C9	C15	1.528774
C9	C10	1.534018
C9	C13	1.512839
C10	H29	1.096240
C10	H28	1.094199
C10	C11	1.522834
C11	H31	1.094627
C11	C12	1.526941
C11	H30	1.093116
C12	H33	1.093799
C12	C14	1.527178
C12	H32	1.094306
C13	C17	1.395560
C13	C18	1.388090
C14	H35	1.095132
C14	H34	1.094319
C14	C16	1.524334
C15	H38	1.089877
C15	H37	1.091232
C15	H36	1.090258
C16	H40	1.094646
C16	H39	1.094089
C16	C22	1.521991
C17	C19	1.398112
C18	H41	1.081018
C18	C20	1.381385
C19	C21	1.379307
C20	C21	1.380252
C21	H42	1.080095
C22	H43	1.091317
C22	H44	1.090187
C22	H45	1.091097
C23	C24	1.463056
C24	H46	1.083073
C24	C25	1.332579
C25	H47	1.084376
C25	C26	1.486378
C26	H48	1.088416
C26	H50	1.091669
C26	H49	1.091710

Total SCF energy

	Value	Units
Total Energy	-1261.15654258	Eh
Nuclear Repulsion	2450.56634927	Eh
Electronic Energy	-3711.72289185	Eh
One Electron Energy	-6588.12603772	Eh
Two Electron Energy	2876.40314587	Eh
Potential Energy	-2517.19118282	Eh
Kinetic Energy	1256.03464024	Eh
Virial Ratio	2.00407784
Dispersion correction	-0.025567328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.29279	45.93778	-2.35501
y	-34.16398	33.09901	-1.06497
z	1.73462	-0.22371	1.51091
μ [Debye]			7.60974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15654258	Eh
Final Single Point Energy	-1261.1821099
Nuclear Repulsion	2450.56634927	Eh
Dispersion correction	-0.025567328	Eh

Report data

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