ametoctradin_CONF314_water

Title:	ametoctradin_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/240168
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF314_water
N	0.287732	-2.451894	-0.193173
N	-1.128499	-1.069954	1.081357
N	2.531694	-2.107834	-0.536318
N	0.224544	-3.581868	-0.917005
N	-1.806713	-3.055954	-0.067005
C	1.828997	2.210344	-0.735775
C	2.836141	1.186684	-0.211876
C	0.754363	1.653760	-1.666704
C	2.392529	0.362362	1.005994
C	-0.134489	2.739645	-2.272649
C	1.213697	-0.548593	0.790691
C	-1.075269	3.430344	-1.287495
C	-0.075740	-0.296344	1.307234
C	-2.210454	2.543150	-0.792079
C	1.392860	-1.694757	0.022668
C	-0.310256	0.918001	2.165844
C	-0.934829	-2.136252	0.320260
C	-3.122032	3.257302	0.193600
C	-1.689214	1.020474	2.791213
C	-1.047831	-3.879255	-0.796834
H	2.382450	2.974295	-1.291327
H	1.374705	2.734659	0.110421
H	3.141097	0.528588	-1.030898
H	3.743341	1.715738	0.090137
H	1.250773	1.113168	-2.478982
H	0.139268	0.911175	-1.153288
H	2.185085	1.048439	1.826081
H	3.248816	-0.230581	1.345689
H	0.506724	3.491512	-2.744102
H	-0.732379	2.306551	-3.080943
H	-1.508637	4.311181	-1.771735
H	-0.510572	3.811848	-0.430260
H	-1.808381	1.641158	-0.322935
H	-2.796616	2.199866	-1.650378
H	-0.112504	1.808956	1.561372
H	0.443366	0.939835	2.957274
H	-3.939105	2.615303	0.525576
H	-2.573054	3.575562	1.082364
H	-3.567013	4.149152	-0.252554
H	-2.481219	1.059068	2.045099
H	-1.750750	1.931602	3.386453
H	-1.897377	0.180745	3.453875
H	2.581402	-3.021868	-0.956729
H	3.400279	-1.661688	-0.294609
H	-1.447659	-4.759238	-1.277408

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	1.363048
N1	C15	1.356890
N1	N4	1.343416
N2	C13	1.325818
N2	C17	1.324299
N3	C15	1.334182
N3	H43	1.007311
N3	H44	1.005937
N4	C20	1.312181
N5	C20	1.336554
N5	C17	1.325144
C6	C7	1.528623
C6	C8	1.526844
C6	H21	1.094792
C6	H22	1.094228
C7	C9	1.536068
C7	H23	1.094023
C7	H24	1.092759
C8	C10	1.528520
C8	H25	1.094741
C8	H26	1.092415
C9	C11	1.505270
C9	H28	1.095537
C9	H27	1.089164
C10	C12	1.527305
C10	H29	1.094863
C10	H30	1.094706
C11	C13	1.411770
C11	C15	1.391277
C12	C14	1.523547
C12	H32	1.095116
C12	H31	1.094610
C13	C16	1.505604
C14	C18	1.520707
C14	H34	1.094581
C14	H33	1.093320
C16	C19	1.517601
C16	H35	1.094666
C16	H36	1.093062
C18	H38	1.092047
C18	H39	1.091997
C18	H37	1.090862
C19	H41	1.090070
C19	H42	1.089769
C19	H40	1.088783
C20	H45	1.079437

Solvation input


CPCM Dielectric	-0.03571238Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.53132966	Eh
Nuclear Repulsion	1671.57764244	Eh
Electronic Energy	-2532.10897209	Eh
One Electron Energy	-4485.17019955	Eh
Two Electron Energy	1953.06122746	Eh
Potential Energy	-1717.14304674	Eh
Kinetic Energy	856.61171708	Eh
Virial Ratio	2.00457572
Dispersion correction	-0.024047402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56377	4.17293	3.60916
y	33.70470	-32.57871	1.12599
z	-0.40253	0.39264	-0.00990
μ [Debye]			9.60987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53132966	Eh
CPCM Dielectric	-0.03571238	Eh
Nuclear Repulsion	1671.57764244	Eh
Dispersion correction	-0.024047402	Eh

Report data

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