meptyldinocap_CONF1623_gas

Title:	meptyldinocap_CONF1623_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/238825
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF1623_gas
O	-0.978038	1.381410	1.226953
O	-0.292144	3.536184	-0.196664
O	1.820476	3.718354	-0.493637
O	3.298876	-2.149993	-1.543252
O	3.999413	-0.222872	-2.160669
O	0.367664	2.438232	2.676130
N	0.821184	3.081257	-0.286029
N	3.239683	-0.945546	-1.567849
C	-0.686581	-1.394152	1.453862
C	-0.961612	-2.767849	0.838746
C	-1.572051	-2.731025	-0.556304
C	-1.730284	-4.121880	-1.157431
C	0.232287	-0.536927	0.610091
C	-2.294125	-4.129016	-2.575975
C	-0.098195	-1.535346	2.860594
C	-1.484230	-3.333935	-3.599867
C	0.074413	0.849320	0.560206
C	1.282540	-1.103537	-0.096485
C	0.970965	1.630881	-0.174172
C	2.155417	-0.312623	-0.819224
C	2.025122	1.059938	-0.858589
C	-0.020060	-3.744137	-3.689774
C	-0.736323	2.241268	2.263701
C	-1.961002	2.838889	2.794652
C	-3.167723	2.720845	2.242061
C	-4.395744	3.367889	2.773411
H	-1.647051	-0.880893	1.539457
H	-1.635469	-3.302438	1.514884
H	-0.044125	-3.366891	0.825289
H	-0.949717	-2.120876	-1.216222
H	-2.544767	-2.228806	-0.518132
H	-2.381056	-4.722944	-0.515007
H	-0.759404	-4.627569	-1.146207
H	-2.368178	-5.167270	-2.913428
H	-3.318843	-3.745283	-2.559351
H	-0.778893	-2.092222	3.505594
H	0.850679	-2.073784	2.833126
H	0.088542	-0.568311	3.327064
H	-1.953087	-3.459871	-4.579024
H	-1.550120	-2.264215	-3.382388
H	1.425548	-2.174497	-0.082958
H	2.717672	1.674247	-1.414906
H	0.534774	-3.507105	-2.780120
H	0.082355	-4.816919	-3.863686
H	0.482265	-3.231062	-4.509788
H	-1.810978	3.439514	3.683330
H	-3.288389	2.131752	1.339761
H	-4.827401	4.035581	2.025376
H	-5.158655	2.619729	2.997505
H	-4.203370	3.944044	3.676642

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	1.368440
O1	C17	1.354741
O2	N7	1.206003
O3	N7	1.203153
O4	N8	1.206151
O5	N8	1.204526
O6	C23	1.194856
N7	C19	1.462374
N8	C20	1.461733
C9	C15	1.531349
C9	C10	1.530050
C9	C13	1.513639
C9	H27	1.092366
C10	C11	1.523206
C10	H29	1.095817
C10	H28	1.094089
C11	C12	1.523440
C11	H31	1.095380
C11	H30	1.093194
C12	C14	1.526511
C12	H33	1.094740
C12	H32	1.094299
C13	C17	1.396099
C13	C18	1.386841
C14	C16	1.528541
C14	H35	1.094337
C14	H34	1.094226
C15	H37	1.091344
C15	H36	1.090635
C15	H38	1.089781
C16	C22	1.523201
C16	H40	1.093590
C16	H39	1.092902
C17	C19	1.397839
C18	C20	1.381959
C18	H41	1.080551
C19	C21	1.380453
C20	C21	1.379293
C21	H42	1.080042
C22	H44	1.091602
C22	H43	1.091556
C22	H45	1.089954
C23	C24	1.462497
C24	C25	1.332466
C24	H46	1.083054
C25	C26	1.486282
C25	H47	1.084314
C26	H49	1.091785
C26	H48	1.091649
C26	H50	1.088480

Total SCF energy

	Value	Units
Total Energy	-1261.15609590	Eh
Nuclear Repulsion	2456.88597794	Eh
Electronic Energy	-3718.04207384	Eh
One Electron Energy	-6600.78408354	Eh
Two Electron Energy	2882.74200970	Eh
Potential Energy	-2517.19209399	Eh
Kinetic Energy	1256.03599809	Eh
Virial Ratio	2.00407639
Dispersion correction	-0.025769790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.25396	28.62602	-2.62794
y	-34.12058	33.21821	-0.90237
z	-1.99513	2.92467	0.92954
μ [Debye]			7.44725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1560959	Eh
Nuclear Repulsion	2456.88597794	Eh
Dispersion correction	-0.025769790	Eh

Report data

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