ametoctradin_CONF333_gas

Title:	ametoctradin_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243315
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF333_gas
N	-0.442871	-2.268216	1.110222
N	0.808435	-2.711582	-0.834236
N	-0.075232	-0.571590	2.597256
N	-1.494743	-2.757294	1.784224
N	-1.079313	-3.993165	-0.065289
C	1.192131	1.933573	-0.896365
C	1.411410	1.715718	0.595187
C	0.398738	3.194122	-1.229905
C	2.126737	0.398398	0.924848
C	-1.064001	3.136643	-0.803355
C	1.316474	-0.828489	0.601681
C	-1.861439	4.363805	-1.226083
C	1.532586	-1.651940	-0.531607
C	-3.325377	4.299291	-0.809216
C	0.278460	-1.179340	1.452484
C	2.685844	-1.398063	-1.464038
C	-0.188342	-3.016475	-0.013996
C	-4.119777	5.525130	-1.236097
C	3.965307	-2.060677	-0.955497
C	-1.823094	-3.785837	1.026137
H	0.678614	1.066648	-1.324001
H	2.167987	1.983580	-1.389690
H	1.998668	2.547203	0.997347
H	0.448076	1.750174	1.112772
H	0.881697	4.065669	-0.774535
H	0.442857	3.359174	-2.310477
H	2.398065	0.388613	1.986710
H	3.082206	0.371349	0.400170
H	-1.526259	2.239246	-1.228949
H	-1.138414	3.024872	0.283086
H	-1.798811	4.481898	-2.313301
H	-1.401877	5.262649	-0.800520
H	-3.387905	4.182672	0.277103
H	-3.782856	3.400600	-1.233686
H	2.849770	-0.330452	-1.615574
H	2.420968	-1.820174	-2.432895
H	-5.161721	5.456650	-0.922964
H	-3.705559	6.437070	-0.803072
H	-4.109926	5.644962	-2.320644
H	4.786651	-1.902525	-1.654269
H	3.820355	-3.134648	-0.844269
H	4.271596	-1.664819	0.013730
H	-0.901610	-0.891651	3.073703
H	0.314714	0.315709	2.847871
H	-2.657239	-4.417894	1.291052

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	1.374243
N1	C15	1.350227
N1	N4	1.341608
N2	C17	1.326393
N2	C13	1.318643
N3	C15	1.343488
N3	H43	1.006152
N3	H44	1.001082
N4	C20	1.319246
N5	C20	1.336939
N5	C17	1.323021
C6	C8	1.526337
C6	C7	1.523244
C6	H22	1.094607
C6	H21	1.094592
C7	C9	1.534829
C7	H23	1.094519
C7	H24	1.094118
C8	C10	1.524747
C8	H25	1.095539
C8	H26	1.093995
C9	C11	1.505395
C9	H27	1.096023
C9	H28	1.090385
C10	C12	1.523330
C10	H29	1.095506
C10	H30	1.094707
C11	C13	1.417433
C11	C15	1.387240
C12	C14	1.523501
C12	H32	1.095546
C12	H31	1.095405
C13	C16	1.504621
C14	C18	1.521834
C14	H33	1.094349
C14	H34	1.094124
C16	C19	1.527971
C16	H35	1.090701
C16	H36	1.089505
C18	H38	1.091202
C18	H39	1.091192
C18	H37	1.090133
C19	H42	1.090833
C19	H40	1.089908
C19	H41	1.089402
C20	H45	1.079571

Total SCF energy

	Value	Units
Total Energy	-860.51240910	Eh
Nuclear Repulsion	1573.70096885	Eh
Electronic Energy	-2434.21337795	Eh
One Electron Energy	-4289.03072548	Eh
Two Electron Energy	1854.81734752	Eh
Potential Energy	-1717.11096390	Eh
Kinetic Energy	856.59855480	Eh
Virial Ratio	2.00456906
Dispersion correction	-0.019335657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97207	-0.31018	0.66189
y	39.35913	-37.28001	2.07912
z	-9.03734	10.10496	1.06762
μ [Debye]			6.17434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5124091	Eh
Nuclear Repulsion	1573.70096885	Eh
Dispersion correction	-0.019335657	Eh

Report data

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