ametoctradin_CONF153_gas

Title:	ametoctradin_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423661
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_CONF153_gas
N	-0.350820	-3.150997	1.251704
N	1.354308	-3.331099	-0.364805
N	-1.223316	-1.207379	2.089413
N	-1.149133	-3.939888	1.986831
N	0.230278	-5.179003	0.689545
C	-0.280706	2.426553	-0.783932
C	-0.393689	0.913044	-0.656207
C	-1.301346	3.014765	-1.751604
C	0.602858	0.320596	0.343166
C	-1.105003	4.497917	-2.050085
C	0.557004	-1.180643	0.411131
C	-1.242340	5.416130	-0.841710
C	1.379819	-2.013927	-0.386054
C	-1.109905	6.890553	-1.204314
C	-0.353250	-1.799864	1.252512
C	2.411879	-1.418384	-1.304771
C	0.486591	-3.901999	0.460399
C	-1.236077	7.815370	-0.002931
C	3.745680	-1.219770	-0.586300
C	-0.745696	-5.135662	1.602212
H	0.729910	2.683014	-1.121490
H	-0.391234	2.884774	0.204028
H	-1.415117	0.639726	-0.368933
H	-0.234236	0.449832	-1.634614
H	-1.254433	2.459801	-2.693704
H	-2.310406	2.850611	-1.358579
H	0.428152	0.749724	1.336447
H	1.609933	0.651533	0.083508
H	-0.119958	4.646005	-2.505669
H	-1.832667	4.802133	-2.808656
H	-0.486713	5.166430	-0.090189
H	-2.212939	5.245388	-0.362120
H	-1.869643	7.149903	-1.947755
H	-0.144713	7.055385	-1.692731
H	2.068767	-0.474209	-1.731597
H	2.549979	-2.111186	-2.134601
H	-0.468246	7.603522	0.742954
H	-1.133867	8.861804	-0.291220
H	-2.205849	7.702596	0.484480
H	4.497265	-0.820732	-1.267291
H	4.112416	-2.169107	-0.198224
H	3.656722	-0.529460	0.253651
H	-1.889085	-1.788473	2.570964
H	-1.411950	-0.226982	2.012625
H	-1.196746	-6.025452	2.015037

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	C15	1.351135
N1	C17	1.375291
N1	N4	1.341665
N2	C13	1.317590
N2	C17	1.326583
N3	H44	1.001328
N3	H43	1.006385
N3	C15	1.344789
N4	C20	1.319306
N5	C17	1.322476
N5	C20	1.336924
C6	H22	1.094645
C6	H21	1.095930
C6	C8	1.524496
C6	C7	1.523085
C7	H23	1.095693
C7	C9	1.530636
C7	H24	1.094199
C8	C10	1.525576
C8	H25	1.094412
C8	H26	1.095270
C9	H28	1.091394
C9	H27	1.096029
C9	C11	1.503476
C10	H30	1.094291
C10	C12	1.523859
C10	H29	1.095354
C11	C15	1.385611
C11	C13	1.416648
C12	C14	1.524121
C12	H32	1.096003
C12	H31	1.094580
C13	C16	1.504613
C14	H33	1.094152
C14	C18	1.521357
C14	H34	1.094220
C16	C19	1.527964
C16	H36	1.089800
C16	H35	1.091500
C18	H38	1.090221
C18	H39	1.091213
C18	H37	1.091233
C19	H40	1.089890
C19	H41	1.089192
C19	H42	1.090852
C20	H45	1.079628

Total SCF energy

	Value	Units
Total Energy	-860.51366693	Eh
Nuclear Repulsion	1520.22484875	Eh
Electronic Energy	-2380.73851568	Eh
One Electron Energy	-4181.95504221	Eh
Two Electron Energy	1801.21652653	Eh
Potential Energy	-1717.10929998	Eh
Kinetic Energy	856.59563305	Eh
Virial Ratio	2.00457396
Dispersion correction	-0.018158709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88432	0.21371	-0.67061
y	53.97058	-51.55162	2.41896
z	-11.74482	12.05753	0.31271
μ [Debye]			6.42974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51366693	Eh
Final Single Point Energy	-860.53182564
Nuclear Repulsion	1520.22484875	Eh
Dispersion correction	-0.018158709	Eh

Report data

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