ametoctradin_CONF213_gas

Title:	ametoctradin_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423625
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_CONF213_gas
N	-0.319699	-2.307023	1.541151
N	-0.061234	-2.277571	-0.798854
N	0.837829	-1.032993	3.045575
N	-1.039061	-2.935091	2.483975
N	-1.588517	-3.683968	0.420027
C	0.893339	2.240686	-0.046141
C	1.665488	1.645582	1.123181
C	0.245303	3.576831	0.298841
C	2.261277	0.260918	0.834248
C	-0.397209	4.286296	-0.889119
C	1.232057	-0.820866	0.640803
C	-1.554771	3.531063	-1.530216
C	0.850161	-1.341476	-0.621336
C	-2.217014	4.312546	-2.658050
C	0.606353	-1.348716	1.760770
C	1.537195	-0.891698	-1.882356
C	-0.650735	-2.760017	0.287298
C	-3.373508	3.564205	-3.304196
C	2.812223	-1.696133	-2.131642
C	-1.774774	-3.741370	1.742723
H	0.129626	1.531057	-0.375118
H	1.572627	2.376300	-0.895535
H	2.475404	2.325188	1.405513
H	1.000462	1.593615	1.992514
H	-0.505970	3.421731	1.080828
H	1.001131	4.237699	0.735332
H	2.936169	-0.020739	1.650545
H	2.908014	0.328525	-0.040983
H	-0.753913	5.267611	-0.561105
H	0.369037	4.485486	-1.646499
H	-2.302000	3.293201	-0.764853
H	-1.208255	2.569184	-1.920943
H	-1.467050	4.552965	-3.417847
H	-2.571776	5.273287	-2.272576
H	1.764028	0.174728	-1.855660
H	0.843093	-1.049658	-2.707160
H	-3.822544	4.141911	-4.112257
H	-3.044740	2.612242	-3.723887
H	-4.159228	3.346783	-2.579093
H	3.283665	-1.394459	-3.066867
H	2.585452	-2.759594	-2.197330
H	3.541880	-1.561081	-1.331978
H	0.257008	-1.447580	3.754780
H	1.399388	-0.239460	3.284692
H	-2.487218	-4.409831	2.202177

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	1.373658
N1	N4	1.341964
N1	C15	1.350614
N2	C17	1.326647
N2	C13	1.318494
N3	H43	1.006085
N3	C15	1.343125
N3	H44	1.001109
N4	C20	1.319399
N5	C17	1.323154
N5	C20	1.336978
C6	H22	1.096035
C6	C7	1.522392
C6	H21	1.093187
C6	C8	1.524548
C7	C9	1.534842
C7	H24	1.095765
C7	H23	1.094322
C8	C10	1.525586
C8	H25	1.095432
C8	H26	1.094782
C9	H27	1.095970
C9	H28	1.090353
C9	C11	1.505647
C10	C12	1.523592
C10	H29	1.094445
C10	H30	1.095643
C11	C13	1.417700
C11	C15	1.387248
C12	C14	1.523578
C12	H32	1.094510
C12	H31	1.095769
C13	C16	1.504821
C14	H34	1.094290
C14	H33	1.094321
C14	C18	1.521512
C16	H36	1.089509
C16	C19	1.528056
C16	H35	1.090610
C18	H39	1.091056
C18	H37	1.090110
C18	H38	1.091083
C19	H42	1.090917
C19	H41	1.089353
C19	H40	1.089913
C20	H45	1.079590

Total SCF energy

	Value	Units
Total Energy	-860.51252570	Eh
Nuclear Repulsion	1581.98219429	Eh
Electronic Energy	-2442.49471998	Eh
One Electron Energy	-4305.67082821	Eh
Two Electron Energy	1863.17610823	Eh
Potential Energy	-1717.10904829	Eh
Kinetic Energy	856.59652260	Eh
Virial Ratio	2.00457158
Dispersion correction	-0.019411610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58461	-2.26472	1.31989
y	36.40608	-34.66134	1.74473
z	-16.22387	17.29096	1.06709
μ [Debye]			6.18701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5125257	Eh
Final Single Point Energy	-860.53193731
Nuclear Repulsion	1581.98219429	Eh
Dispersion correction	-0.019411610	Eh

Report data

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