meptyl-dinocap_CONF2_gas

Title:	meptyl-dinocap_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422152
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_CONF2_gas
O	-0.466140	0.613715	1.137488
O	0.354432	3.172557	1.015172
O	1.551050	3.547361	-0.721229
O	5.309388	0.586855	-1.202857
O	5.072583	-1.485890	-0.719474
O	-1.183769	1.301547	-0.875680
N	1.110904	2.831995	0.140064
N	4.681334	-0.346578	-0.771983
C	0.502062	-2.053664	1.277003
C	0.113062	-3.037353	0.163131
C	-0.892621	-2.502904	-0.852277
C	-2.302190	-2.345667	-0.292085
C	1.297723	-0.890957	0.722996
C	-3.298391	-1.801324	-1.306590
C	1.278398	-2.764693	2.386497
C	-4.712409	-1.694051	-0.750245
C	0.789737	0.407612	0.668840
C	2.584619	-1.111883	0.249828
C	1.573779	1.444692	0.151858
C	3.333742	-0.076923	-0.273888
C	2.841669	1.211128	-0.336822
C	-5.691830	-1.068623	-1.732152
C	-1.414854	1.098185	0.280096
C	-2.688947	1.275061	0.978929
C	-3.768333	1.681362	0.311200
C	-5.113031	1.879616	0.907326
H	-0.411205	-1.665793	1.729030
H	-0.298583	-3.936905	0.632586
H	1.020437	-3.364151	-0.354957
H	-0.929880	-3.194229	-1.699112
H	-0.545880	-1.551159	-1.268044
H	-2.295921	-1.685282	0.581547
H	-2.650302	-3.317201	0.076236
H	-2.963167	-0.817971	-1.651655
H	-3.306078	-2.442920	-2.194430
H	2.172179	-3.265003	2.010491
H	1.587489	-2.070617	3.167772
H	0.652616	-3.529128	2.847619
H	-5.066350	-2.688683	-0.462698
H	-4.691888	-1.106527	0.172929
H	3.004760	-2.107569	0.281705
H	3.429835	2.017391	-0.749652
H	-5.380592	-0.060575	-2.013878
H	-5.760411	-1.652612	-2.651147
H	-6.696166	-1.000632	-1.312419
H	-2.722697	1.065277	2.040833
H	-3.671113	1.882150	-0.751309
H	-5.445933	2.909253	0.762995
H	-5.846577	1.244590	0.405416
H	-5.134226	1.656939	1.972573

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	1.356221
O1	C23	1.367439
O2	N7	1.205838
O3	N7	1.203039
O4	N8	1.204741
O5	N8	1.205763
O6	C23	1.196066
N7	C19	1.462533
N8	C20	1.461785
C9	C13	1.513898
C9	C15	1.529456
C9	H27	1.090334
C9	C10	1.536124
C10	H29	1.094779
C10	H28	1.095004
C10	C11	1.525807
C11	H31	1.094948
C11	H30	1.093823
C11	C12	1.524934
C12	H33	1.095774
C12	H32	1.095162
C12	C14	1.522480
C13	C17	1.395444
C13	C18	1.388812
C14	C16	1.523310
C14	H35	1.095429
C14	H34	1.094727
C15	H37	1.089802
C15	H36	1.091116
C15	H38	1.090228
C16	H40	1.094466
C16	H39	1.094189
C16	C22	1.521370
C17	C19	1.399117
C18	H41	1.081168
C18	C20	1.380799
C19	C21	1.378733
C20	C21	1.380280
C21	H42	1.080013
C22	H45	1.090637
C22	H44	1.091008
C22	H43	1.091970
C23	C24	1.463887
C24	H46	1.082954
C24	C25	1.332673
C25	H47	1.085676
C25	C26	1.484211
C26	H49	1.092365
C26	H48	1.091699
C26	H50	1.088479

Total SCF energy

	Value	Units
Total Energy	-1261.15949193	Eh
Nuclear Repulsion	2496.49132682	Eh
Electronic Energy	-3757.65081875	Eh
One Electron Energy	-6679.97488325	Eh
Two Electron Energy	2922.32406450	Eh
Potential Energy	-2517.19033625	Eh
Kinetic Energy	1256.03084432	Eh
Virial Ratio	2.00408322
Dispersion correction	-0.028753901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.29173	47.03460	-2.25713
y	-27.11240	25.78869	-1.32371
z	1.35585	-0.21423	1.14161
μ [Debye]			7.25643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15949193	Eh
Final Single Point Energy	-1261.18824583
Nuclear Repulsion	2496.49132682	Eh
Dispersion correction	-0.028753901	Eh

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