meptyl-dinocap_CONF6_gas

Title:	meptyl-dinocap_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422064
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_CONF6_gas
O	-0.524342	0.656560	1.161354
O	0.305175	3.202800	0.974918
O	1.518438	3.540016	-0.756985
O	5.251042	0.541519	-1.173502
O	4.996392	-1.520752	-0.656192
O	-1.301310	1.290132	-0.847246
N	1.066442	2.841681	0.112082
N	4.612810	-0.380286	-0.732640
C	0.385361	-2.030610	1.262763
C	0.137754	-3.080876	0.172380
C	-0.731074	-2.607856	-0.989837
C	-2.210829	-2.477287	-0.643543
C	1.206295	-0.878496	0.724948
C	-3.054860	-2.052033	-1.839940
C	1.064900	-2.650938	2.484139
C	-4.560365	-2.159740	-1.615549
C	0.717516	0.426713	0.671656
C	2.496033	-1.117098	0.269021
C	1.514443	1.449910	0.145333
C	3.262214	-0.093697	-0.252696
C	2.782482	1.197912	-0.334234
C	-5.096506	-1.247451	-0.521517
C	-1.483034	1.164763	0.328022
C	-2.691993	1.483470	1.087865
C	-3.742226	2.033449	0.480370
C	-5.010556	2.409938	1.153264
H	-0.581055	-1.647816	1.591669
H	-0.331901	-3.953061	0.638788
H	1.100270	-3.436480	-0.208484
H	-0.630800	-3.324532	-1.809818
H	-0.358177	-1.656623	-1.384007
H	-2.348030	-1.765182	0.176301
H	-2.573184	-3.440805	-0.266311
H	-2.793972	-1.026082	-2.118749
H	-2.786576	-2.675083	-2.698987
H	2.021003	-3.111810	2.230250
H	1.249458	-1.908139	3.259976
H	0.432748	-3.430085	2.910883
H	-5.072705	-1.928856	-2.553049
H	-4.816404	-3.198099	-1.382908
H	2.903334	-2.117901	0.309737
H	3.381393	1.993686	-0.751953
H	-4.855507	-0.204433	-0.733054
H	-6.180731	-1.327350	-0.436895
H	-4.676011	-1.485020	0.456396
H	-2.694176	1.280203	2.151390
H	-3.676406	2.229326	-0.585456
H	-5.852993	1.888482	0.694715
H	-5.001327	2.180320	2.216970
H	-5.203789	3.477254	1.032143

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	1.354565
O1	C23	1.368138
O2	N7	1.205994
O3	N7	1.203017
O4	N8	1.204751
O5	N8	1.205671
O6	C23	1.195824
N7	C19	1.462476
N8	C20	1.461708
C9	H27	1.090262
C9	C13	1.513454
C9	C15	1.529163
C9	C10	1.534048
C10	H28	1.094906
C10	H29	1.094508
C10	C11	1.526224
C11	C12	1.525334
C11	H30	1.093640
C11	H31	1.095110
C12	H33	1.096345
C12	H32	1.094560
C12	C14	1.524662
C13	C17	1.394746
C13	C18	1.388605
C14	H35	1.094591
C14	C16	1.525941
C14	H34	1.094702
C15	H37	1.089833
C15	H36	1.091327
C15	H38	1.090320
C16	C22	1.522046
C16	H39	1.093026
C16	H40	1.094471
C17	C19	1.399657
C18	H41	1.081276
C18	C20	1.380787
C19	C21	1.378916
C20	C21	1.380234
C21	H42	1.080018
C22	H43	1.091199
C22	H44	1.090453
C22	H45	1.090674
C23	C24	1.463051
C24	H46	1.082778
C24	C25	1.332110
C25	H47	1.085673
C25	C26	1.484315
C26	H48	1.091734
C26	H49	1.088246
C26	H50	1.091409

Total SCF energy

	Value	Units
Total Energy	-1261.15779333	Eh
Nuclear Repulsion	2491.96863506	Eh
Electronic Energy	-3753.12642840	Eh
One Electron Energy	-6671.05098724	Eh
Two Electron Energy	2917.92455884	Eh
Potential Energy	-2517.19881313	Eh
Kinetic Energy	1256.04101980	Eh
Virial Ratio	2.00407373
Dispersion correction	-0.027858802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.94285	44.72193	-2.22091
y	-27.07447	25.95302	-1.12145
z	2.27909	-1.10381	1.17527
μ [Debye]			6.99404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15779333	Eh
Final Single Point Energy	-1261.18565213
Nuclear Repulsion	2491.96863506	Eh
Dispersion correction	-0.027858802	Eh

Report data

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