meptyl-dinocap_CONF164_gas

Title:	meptyl-dinocap_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422178
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_CONF164_gas
O	-1.016957	0.487387	0.598899
O	1.140356	3.490820	-0.963877
O	-0.756232	2.514005	-1.153436
O	4.799012	-1.421099	-0.417934
O	4.904909	0.510954	-1.335426
O	-0.582508	2.249758	1.919962
N	0.415635	2.535545	-0.868730
N	4.323352	-0.361899	-0.742764
C	0.151350	-1.967870	1.400714
C	0.038878	-3.253660	0.571252
C	-0.737938	-3.123373	-0.735810
C	-2.223777	-2.830514	-0.547412
C	0.889446	-0.889721	0.637949
C	-3.042710	-2.950350	-1.831059
C	0.831911	-2.238969	2.743495
C	-2.657895	-1.983829	-2.949192
C	0.287945	0.316446	0.278814
C	2.214759	-1.095392	0.278613
C	1.021590	1.284980	-0.414316
C	2.925211	-0.119165	-0.391699
C	2.347022	1.085384	-0.738386
C	-2.832140	-0.515794	-2.585459
C	-1.385442	1.533197	1.401967
C	-2.844402	1.585539	1.511515
C	-3.432014	2.518512	2.259167
C	-4.899969	2.671322	2.421982
H	-0.857325	-1.616148	1.617513
H	-0.438243	-4.015861	1.195655
H	1.043780	-3.634061	0.360671
H	-0.633534	-4.062698	-1.287628
H	-0.275291	-2.358827	-1.367453
H	-2.363702	-1.837272	-0.113422
H	-2.629753	-3.535101	0.186214
H	-2.962754	-3.976138	-2.204752
H	-4.099533	-2.802128	-1.587466
H	0.925067	-1.328733	3.335646
H	0.249296	-2.956101	3.322484
H	1.831685	-2.658853	2.619385
H	-1.626488	-2.164924	-3.264295
H	-3.273626	-2.210233	-3.823498
H	2.702242	-2.025291	0.536217
H	2.908157	1.848752	-1.256983
H	-3.853005	-0.311069	-2.255756
H	-2.161441	-0.200858	-1.786629
H	-2.631422	0.129892	-3.440216
H	-3.422049	0.858389	0.953860
H	-2.803497	3.228138	2.788164
H	-5.217567	3.659780	2.084503
H	-5.460300	1.922338	1.865365
H	-5.179119	2.600767	3.475043

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	1.369094
O1	C17	1.354417
O2	N7	1.202840
O3	N7	1.206148
O4	N8	1.205683
O5	N8	1.204711
O6	C23	1.194354
N7	C19	1.462049
N8	C20	1.461836
C9	C15	1.529614
C9	C10	1.534247
C9	C13	1.512945
C9	H27	1.090016
C10	C11	1.526050
C10	H28	1.094748
C10	H29	1.094933
C11	H31	1.094324
C11	H30	1.094411
C11	C12	1.526099
C12	C14	1.527338
C12	H32	1.092912
C12	H33	1.095202
C13	C18	1.388480
C13	C17	1.394855
C14	H35	1.094615
C14	H34	1.094660
C14	C16	1.527242
C15	H36	1.089886
C15	H38	1.091446
C15	H37	1.090388
C16	C22	1.522429
C16	H39	1.093566
C16	H40	1.093067
C17	C19	1.398829
C18	C20	1.380970
C18	H41	1.081070
C19	C21	1.378996
C20	C21	1.380374
C21	H42	1.080068
C22	H44	1.089565
C22	H43	1.092145
C22	H45	1.089866
C23	C24	1.464003
C24	H46	1.083237
C24	C25	1.332182
C25	C26	1.484841
C25	H47	1.085560
C26	H49	1.088472
C26	H48	1.091700
C26	H50	1.091714

Total SCF energy

	Value	Units
Total Energy	-1261.15704747	Eh
Nuclear Repulsion	2499.58477917	Eh
Electronic Energy	-3760.74182665	Eh
One Electron Energy	-6686.28194823	Eh
Two Electron Energy	2925.54012159	Eh
Potential Energy	-2517.19162459	Eh
Kinetic Energy	1256.03457712	Eh
Virial Ratio	2.00407829
Dispersion correction	-0.027167705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67119	35.37651	-2.29468
y	-26.13631	24.91845	-1.21786
z	1.95507	-0.92775	1.02732
μ [Debye]			7.10072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15704747	Eh
Final Single Point Energy	-1261.18421518
Nuclear Repulsion	2499.58477917	Eh
Dispersion correction	-0.027167705	Eh

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