ametoctradin_CONF114_octanol

Title:	ametoctradin_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242511
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF114_octanol
N	-0.402021	-2.709211	1.216982
N	0.992831	-3.249436	-0.599962
N	-0.487759	-0.683518	2.286191
N	-1.345176	-3.277342	1.984609
N	-0.577581	-4.738491	0.442896
C	1.260690	2.763005	-0.257160
C	0.713808	1.342925	-0.329345
C	0.467079	3.781216	-1.071093
C	1.569823	0.350382	0.459597
C	-0.966190	3.986096	-0.592708
C	1.035857	-1.054940	0.418300
C	-1.703552	5.074708	-1.362174
C	1.458190	-2.008932	-0.527527
C	-3.138688	5.275435	-0.891135
C	0.045683	-1.434548	1.323301
C	2.537888	-1.681371	-1.520178
C	0.064861	-3.590260	0.279641
C	-3.868591	6.365887	-1.660389
C	3.925397	-1.969269	-0.949508
C	-1.396905	-4.484034	1.469386
H	2.298071	2.759480	-0.607124
H	1.296971	3.084907	0.789729
H	-0.312703	1.312459	0.046502
H	0.663236	1.021743	-1.374890
H	0.991721	4.741475	-1.038042
H	0.460431	3.478287	-2.123980
H	1.653236	0.688298	1.497994
H	2.592474	0.373826	0.080808
H	-1.527698	3.050594	-0.677443
H	-0.957673	4.238383	0.473980
H	-1.704544	4.827970	-2.429836
H	-1.156861	6.019932	-1.271615
H	-3.139354	5.519391	0.175908
H	-3.686418	4.332518	-0.985634
H	2.474553	-0.641014	-1.841770
H	2.378037	-2.296720	-2.406228
H	-4.894446	6.488191	-1.309021
H	-3.369185	7.331031	-1.552982
H	-3.913666	6.138004	-2.727474
H	4.138234	-1.358487	-0.071140
H	4.696085	-1.761096	-1.692252
H	4.018717	-3.015879	-0.657390
H	-1.258613	-1.034922	2.831612
H	-0.284281	0.299411	2.345727
H	-2.075212	-5.223518	1.868592

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	1.368515
N1	C15	1.355178
N1	N4	1.342224
N2	C13	1.326897
N2	C17	1.323250
N3	C15	1.332578
N3	H43	1.007564
N3	H44	1.005533
N4	C20	1.313102
N5	C20	1.337805
N5	C17	1.325827
C6	C8	1.526125
C6	C7	1.523456
C6	H22	1.095862
C6	H21	1.094827
C7	C9	1.529815
C7	H24	1.094934
C7	H23	1.093579
C8	C10	1.524824
C8	H26	1.095619
C8	H25	1.094732
C9	C11	1.503913
C9	H27	1.095177
C9	H28	1.090801
C10	C12	1.523436
C10	H30	1.096150
C10	H29	1.094365
C11	C13	1.408210
C11	C15	1.394121
C12	C14	1.523740
C12	H31	1.095802
C12	H32	1.095683
C13	C16	1.502797
C14	C18	1.521051
C14	H33	1.094576
C14	H34	1.094546
C16	C19	1.527655
C16	H35	1.090768
C16	H36	1.090546
C18	H39	1.092077
C18	H38	1.091992
C18	H37	1.091236
C19	H40	1.090818
C19	H42	1.090612
C19	H41	1.090397
C20	H45	1.079955

Solvation input


CPCM Dielectric	-0.03114354Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.54707968	Eh
Nuclear Repulsion	1532.93625534	Eh
Electronic Energy	-2393.48333502	Eh
One Electron Energy	-4207.28967647	Eh
Two Electron Energy	1813.80634145	Eh
Potential Energy	-1717.13204533	Eh
Kinetic Energy	856.58496565	Eh
Virial Ratio	2.00462548
Dispersion correction	-0.018251667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41789	0.67469	0.25680
y	47.33286	-43.88118	3.45168
z	-11.78627	12.89100	1.10473
μ [Debye]			9.23499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54707968	Eh
CPCM Dielectric	-0.03114354	Eh
Nuclear Repulsion	1532.93625534	Eh
Dispersion correction	-0.018251667	Eh

Report data

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