ametoctradin_CONF360_gas

Title:	ametoctradin_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423605
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF360_gas
N	0.341941	-2.966820	1.810130
N	-0.164709	-3.112188	-0.485597
N	0.824286	-1.054261	2.972401
N	0.461925	-3.762546	2.883861
N	-0.062148	-4.969670	1.042438
C	-0.707036	2.757450	0.838583
C	-0.833487	1.237579	0.843395
C	-0.396989	3.352891	-0.530000
C	0.463693	0.501034	0.495169
C	-0.407518	4.877699	-0.525310
C	0.326497	-0.993382	0.578404
C	-0.014856	5.513581	-1.855830
C	-0.018270	-1.803625	-0.531209
C	-0.967677	5.207200	-3.006183
C	0.497055	-1.624989	1.799651
C	-0.189993	-1.196266	-1.896745
C	0.020624	-3.697060	0.690893
C	-0.592933	5.934780	-4.289480
C	1.136702	-1.159391	-2.654144
C	0.210318	-4.943143	2.351136
H	0.064070	3.065335	1.553985
H	-1.643594	3.186409	1.207328
H	-1.185467	0.905898	1.825473
H	-1.614124	0.931736	0.140039
H	0.581129	3.007327	-0.880800
H	-1.128089	2.974901	-1.251775
H	1.268838	0.843394	1.156171
H	0.797156	0.786643	-0.502716
H	-1.402717	5.231253	-0.234446
H	0.275389	5.233894	0.252448
H	0.996873	5.193213	-2.127935
H	0.042198	6.598613	-1.724399
H	-1.986050	5.481724	-2.713266
H	-0.989963	4.131393	-3.198719
H	-0.617332	-0.193526	-1.837071
H	-0.901169	-1.814067	-2.444487
H	-0.605760	7.017021	-4.150257
H	0.409411	5.660410	-4.622472
H	-1.283294	5.699312	-5.099582
H	1.878931	-0.544934	-2.142759
H	1.000678	-0.752416	-3.656023
H	1.547143	-2.163650	-2.750905
H	0.822694	-1.629843	3.797863
H	0.763383	-0.060847	3.084083
H	0.225940	-5.833819	2.961050

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C17	1.374477
N1	N4	1.341818
N1	C15	1.350807
N2	C17	1.326858
N2	C13	1.317521
N3	H43	1.006322
N3	C15	1.344676
N3	H44	1.001526
N4	C20	1.319436
N5	C17	1.322865
N5	C20	1.337024
C6	H22	1.094130
C6	C7	1.525130
C6	C8	1.524368
C6	H21	1.095992
C7	H24	1.094369
C7	H23	1.094705
C7	C9	1.531808
C8	C10	1.524852
C8	H26	1.094688
C8	H25	1.095075
C9	H27	1.096537
C9	H28	1.090204
C9	C11	1.503007
C10	H29	1.095456
C10	C12	1.526045
C10	H30	1.094598
C11	C15	1.385446
C11	C13	1.416545
C12	C14	1.524811
C12	H32	1.094451
C12	H31	1.095569
C13	C16	1.504348
C14	H33	1.094645
C14	C18	1.522057
C14	H34	1.093127
C16	H35	1.091635
C16	H36	1.089711
C16	C19	1.528114
C18	H37	1.091235
C18	H39	1.090096
C18	H38	1.091264
C19	H40	1.090860
C19	H41	1.089905
C19	H42	1.089202
C20	H45	1.079603

Total SCF energy

	Value	Units
Total Energy	-860.51262009	Eh
Nuclear Repulsion	1541.73723623	Eh
Electronic Energy	-2402.24985632	Eh
One Electron Energy	-4224.98162535	Eh
Two Electron Energy	1822.73176903	Eh
Potential Energy	-1717.10922319	Eh
Kinetic Energy	856.59660309	Eh
Virial Ratio	2.00457160
Dispersion correction	-0.018862178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44359	2.66016	0.21657
y	49.68987	-47.27232	2.41755
z	-21.80597	22.49506	0.68908
μ [Debye]			6.41333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51262009	Eh
Final Single Point Energy	-860.53148227
Nuclear Repulsion	1541.73723623	Eh
Dispersion correction	-0.018862178	Eh

Report data

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