ametoctradin_CONF906_gas

Title:	ametoctradin_CONF906_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423528
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_CONF906_gas
N	-0.930212	-1.420098	0.701674
N	0.683185	-2.410121	-0.693461
N	-0.593751	0.295837	2.171254
N	-2.237137	-1.526571	0.990153
N	-1.631835	-3.054181	-0.565754
C	1.541091	2.539557	0.103066
C	2.665010	1.563912	0.458389
C	0.721181	2.164672	-1.128772
C	2.266258	0.376476	1.342019
C	-0.361813	3.188528	-1.468009
C	1.237151	-0.569841	0.781363
C	-1.525564	3.249730	-0.480075
C	1.548518	-1.549450	-0.195104
C	-2.425647	2.020225	-0.505173
C	-0.072852	-0.523289	1.237306
C	2.930596	-1.668918	-0.781041
C	-0.561726	-2.344281	-0.246278
C	-3.534552	2.078124	0.533786
C	2.953785	-1.232402	-2.244065
C	-2.590305	-2.521188	0.197771
H	1.980592	3.525265	-0.076919
H	0.889025	2.677513	0.972912
H	3.135536	1.202167	-0.460340
H	3.448250	2.106834	0.994305
H	1.404720	2.083326	-1.979813
H	0.281909	1.171771	-1.015414
H	1.927409	0.763811	2.307649
H	3.168921	-0.186154	1.591144
H	0.101285	4.177778	-1.541026
H	-0.758788	2.971164	-2.464091
H	-2.131900	4.133761	-0.699394
H	-1.148596	3.404297	0.537042
H	-1.836994	1.114577	-0.346333
H	-2.862717	1.913960	-1.502235
H	3.224997	-2.718116	-0.717974
H	3.665272	-1.100868	-0.211633
H	-4.206944	2.918295	0.355164
H	-4.129034	1.165145	0.532386
H	-3.127515	2.202984	1.540083
H	2.683366	-0.181247	-2.353162
H	2.248356	-1.821700	-2.827089
H	3.947446	-1.367182	-2.670698
H	-1.594249	0.283941	2.289685
H	-0.108440	1.135187	2.422903
H	-3.610536	-2.873672	0.182495

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	N4	1.342613
N1	C15	1.351382
N1	C17	1.374230
N2	C13	1.318300
N2	C17	1.324429
N3	H44	1.001680
N3	C15	1.347057
N3	H43	1.007553
N4	C20	1.319795
N5	C17	1.323313
N5	C20	1.336307
C6	C7	1.530141
C6	H22	1.095835
C6	H21	1.094155
C6	C8	1.526505
C7	C9	1.532909
C7	H24	1.093360
C7	H23	1.093763
C8	H25	1.094584
C8	H26	1.091633
C8	C10	1.528476
C9	H27	1.094207
C9	H28	1.092436
C9	C11	1.506291
C10	H29	1.094718
C10	C12	1.527768
C10	H30	1.094082
C11	C13	1.417770
C11	C15	1.387861
C12	H32	1.095684
C12	H31	1.094191
C12	C14	1.523963
C13	C16	1.505900
C14	H34	1.093826
C14	C18	1.520677
C14	H33	1.091760
C16	H35	1.091543
C16	C19	1.526933
C16	H36	1.089337
C18	H38	1.089468
C18	H39	1.092659
C18	H37	1.090827
C19	H42	1.089745
C19	H40	1.090851
C19	H41	1.088494
C20	H45	1.079514

Total SCF energy

	Value	Units
Total Energy	-860.50699457	Eh
Nuclear Repulsion	1690.81720796	Eh
Electronic Energy	-2551.32420253	Eh
One Electron Energy	-4523.17052351	Eh
Two Electron Energy	1971.84632098	Eh
Potential Energy	-1717.10457388	Eh
Kinetic Energy	856.59757931	Eh
Virial Ratio	2.00456389
Dispersion correction	-0.025189251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.30963	-5.50067	0.80896
y	27.17349	-25.26699	1.90650
z	-5.02366	5.96693	0.94327
μ [Debye]			5.78443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50699457	Eh
Final Single Point Energy	-860.53218382
Nuclear Repulsion	1690.81720796	Eh
Dispersion correction	-0.025189251	Eh

Report data

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