ametoctradin_CONF1_gas

Title:	ametoctradin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423699
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_CONF1_gas
N	-0.818592	-1.252730	0.901929
N	0.177694	-1.677768	-1.187163
N	0.137246	-0.137659	2.656266
N	-1.975843	-1.464563	1.547009
N	-2.058617	-2.306520	-0.551772
C	2.194231	2.655855	-0.094411
C	2.334607	1.838702	1.190762
C	0.965538	2.388545	-0.963616
C	2.540810	0.323255	1.029878
C	-0.375307	2.489528	-0.246702
C	1.344488	-0.460463	0.553466
C	-1.532965	1.980409	-1.097258
C	1.244009	-1.050117	-0.732879
C	-2.848988	1.884442	-0.335646
C	0.257172	-0.604758	1.400033
C	2.412810	-1.033258	-1.680248
C	-0.864745	-1.764828	-0.370522
C	-3.970136	1.288359	-1.174854
C	3.400351	-2.156012	-1.366121
C	-2.669704	-2.096396	0.618715
H	3.093654	2.514771	-0.703085
H	2.198083	3.712107	0.192019
H	3.204469	2.224280	1.730224
H	1.480012	2.038056	1.841822
H	0.979362	3.097172	-1.797599
H	1.043245	1.404562	-1.428835
H	2.876482	-0.079954	1.993834
H	3.387144	0.156345	0.363781
H	-0.352382	1.911978	0.680944
H	-0.559230	3.525774	0.057410
H	-1.277649	0.989838	-1.489834
H	-1.660263	2.622174	-1.975640
H	-3.138985	2.876333	0.024726
H	-2.702650	1.268534	0.557422
H	2.923179	-0.068250	-1.664302
H	2.018484	-1.167209	-2.686833
H	-3.720037	0.276197	-1.497591
H	-4.904432	1.235003	-0.615319
H	-4.157128	1.883144	-2.070630
H	4.225139	-2.155881	-2.078519
H	2.907462	-3.125914	-1.423459
H	3.825061	-2.058879	-0.366070
H	-0.669273	-0.418502	3.189274
H	0.951172	0.167036	3.155361
H	-3.680959	-2.419314	0.814619

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	1.351016
N1	N4	1.341727
N1	C17	1.372409
N2	C17	1.327087
N2	C13	1.318085
N3	C15	1.345617
N3	H43	1.006699
N3	H44	1.002203
N4	C20	1.319995
N5	C20	1.337019
N5	C17	1.323485
C6	H22	1.094406
C6	H21	1.095149
C6	C8	1.528613
C6	C7	1.529416
C7	C9	1.537850
C7	H24	1.092682
C7	H23	1.093778
C8	H26	1.091187
C8	H25	1.094473
C8	C10	1.523820
C9	H27	1.097481
C9	C11	1.507438
C9	H28	1.089874
C10	H30	1.095499
C10	H29	1.092985
C10	C12	1.524080
C11	C15	1.385551
C11	C13	1.418616
C12	C14	1.523542
C12	H32	1.095273
C12	H31	1.095688
C13	C16	1.504622
C14	C18	1.522024
C14	H33	1.094447
C14	H34	1.094682
C16	C19	1.527904
C16	H36	1.089334
C16	H35	1.091774
C18	H38	1.090337
C18	H39	1.091398
C18	H37	1.091412
C19	H42	1.090832
C19	H41	1.089466
C19	H40	1.089856
C20	H45	1.079486

Total SCF energy

	Value	Units
Total Energy	-860.50822465	Eh
Nuclear Repulsion	1711.45817233	Eh
Electronic Energy	-2571.96639698	Eh
One Electron Energy	-4564.81321437	Eh
Two Electron Energy	1992.84681739	Eh
Potential Energy	-1717.10302204	Eh
Kinetic Energy	856.59479740	Eh
Virial Ratio	2.00456859
Dispersion correction	-0.025867541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92079	-6.41844	1.50235
y	19.70365	-18.69470	1.00895
z	-5.08199	6.58812	1.50613
μ [Debye]			5.98454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50822465	Eh
Final Single Point Energy	-860.53409219
Nuclear Repulsion	1711.45817233	Eh
Dispersion correction	-0.025867541	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License