ametoctradin_CONF1133_gas

Title:	ametoctradin_CONF1133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423687
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_CONF1133_gas
N	0.000410	-2.509752	1.737918
N	-0.220411	-2.151540	-0.578155
N	1.212759	-1.223970	3.194550
N	-0.409418	-3.367490	2.684217
N	-1.259388	-3.931999	0.664486
C	0.184699	2.373158	0.767925
C	1.256207	1.719785	1.637526
C	0.749627	3.271203	-0.329080
C	1.979201	0.535244	0.976833
C	-0.311838	3.914647	-1.219893
C	1.113977	-0.686020	0.809810
C	-1.037701	2.934399	-2.135627
C	0.568480	-1.109675	-0.431835
C	-2.141950	3.566560	-2.978595
C	0.809530	-1.444053	1.928472
C	0.911326	-0.359407	-1.693686
C	-0.511088	-2.852577	0.510599
C	-1.644539	4.582605	-3.998359
C	0.125261	-0.789386	-2.919682
C	-1.157982	-4.188707	1.972994
H	-0.464254	2.980102	1.405734
H	-0.462062	1.597251	0.347992
H	1.998579	2.473089	1.919713
H	0.798072	1.383464	2.571105
H	1.341545	4.060728	0.144511
H	1.453984	2.715638	-0.958347
H	2.863494	0.280799	1.573893
H	2.390319	0.842162	0.015082
H	-1.044046	4.433089	-0.590389
H	0.166302	4.690195	-1.823942
H	-1.475189	2.127327	-1.541500
H	-0.309907	2.455296	-2.801059
H	-2.875434	4.038870	-2.317983
H	-2.679048	2.771533	-3.501749
H	1.984644	-0.476636	-1.880889
H	0.764303	0.709476	-1.528917
H	-0.893292	4.143728	-4.657686
H	-2.460603	4.940956	-4.626189
H	-1.195908	5.456464	-3.525143
H	0.286179	-1.838426	-3.157355
H	0.428504	-0.191439	-3.779453
H	-0.944695	-0.651243	-2.772565
H	1.026894	-1.942277	3.875232
H	1.977334	-0.599568	3.369004
H	-1.658907	-5.021078	2.443910

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	1.373125
N1	N4	1.341326
N1	C15	1.351555
N2	C17	1.327152
N2	C13	1.315006
N3	H44	1.002441
N3	C15	1.346842
N3	H43	1.006896
N4	C20	1.319312
N5	C17	1.322417
N5	C20	1.337302
C6	C7	1.526837
C6	C8	1.526122
C6	H22	1.093927
C6	H21	1.093765
C7	C9	1.537001
C7	H23	1.094629
C7	H24	1.092964
C8	H25	1.094534
C8	H26	1.095787
C8	C10	1.527834
C9	H28	1.090037
C9	C11	1.505986
C9	H27	1.096903
C10	H29	1.095986
C10	C12	1.525232
C10	H30	1.093146
C11	C15	1.385174
C11	C13	1.420821
C12	C14	1.526299
C12	H31	1.093503
C12	H32	1.096368
C13	C16	1.507552
C14	H34	1.092809
C14	H33	1.094296
C14	C18	1.523051
C16	C19	1.518501
C16	H35	1.095810
C16	H36	1.091456
C18	H39	1.090336
C18	H37	1.091649
C18	H38	1.090205
C19	H41	1.090277
C19	H40	1.087597
C19	H42	1.088822
C20	H45	1.079597

Total SCF energy

	Value	Units
Total Energy	-860.50957801	Eh
Nuclear Repulsion	1606.62933222	Eh
Electronic Energy	-2467.13891023	Eh
One Electron Energy	-4355.06278656	Eh
Two Electron Energy	1887.92387633	Eh
Potential Energy	-1717.10100294	Eh
Kinetic Energy	856.59142492	Eh
Virial Ratio	2.00457412
Dispersion correction	-0.021422647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75549	0.65026	1.40575
y	39.19450	-37.59415	1.60035
z	-20.45948	21.43903	0.97955
μ [Debye]			5.95930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50957801	Eh
Final Single Point Energy	-860.53100066
Nuclear Repulsion	1606.62933222	Eh
Dispersion correction	-0.021422647	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License