ametoctradin_CONF1104_gas

Title:	ametoctradin_CONF1104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423691
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_CONF1104_gas
N	-0.387129	-2.950630	0.115189
N	1.080513	-2.069076	1.726527
N	-0.490195	-2.350906	-2.087669
N	-1.378343	-3.850015	0.016333
N	-0.594597	-3.746485	2.137386
C	0.699627	1.744313	-0.820300
C	0.818548	0.768755	-1.982364
C	-0.187170	2.941961	-1.135037
C	1.688948	-0.455339	-1.673308
C	-0.298821	3.910569	0.036774
C	1.142736	-1.330759	-0.576254
C	-1.118977	5.163873	-0.252579
C	1.588266	-1.315763	0.770287
C	-2.597387	4.904514	-0.519412
C	0.102768	-2.196421	-0.890648
C	2.716979	-0.427185	1.232052
C	0.092142	-2.887404	1.401699
C	-3.390192	6.189548	-0.711528
C	2.347646	0.398714	2.459681
C	-1.447559	-4.285009	1.260121
H	1.696968	2.097290	-0.534792
H	0.299400	1.223894	0.055201
H	-0.184495	0.445287	-2.278740
H	1.239002	1.286248	-2.850232
H	0.208249	3.473056	-2.008187
H	-1.179659	2.582595	-1.423979
H	2.698790	-0.126008	-1.430693
H	1.817780	-1.046396	-2.587922
H	-0.727658	3.387738	0.898626
H	0.708781	4.210533	0.341271
H	-0.683415	5.695343	-1.106033
H	-1.030823	5.845431	0.599237
H	-3.019246	4.335141	0.314644
H	-2.714895	4.273772	-1.404595
H	3.057938	0.235542	0.439536
H	3.563364	-1.075414	1.476067
H	-4.445736	5.987036	-0.893617
H	-3.325150	6.830515	0.169184
H	-3.014303	6.762646	-1.560790
H	3.200612	0.992418	2.788120
H	2.038281	-0.243681	3.280596
H	1.529302	1.085415	2.240919
H	-1.143882	-3.108863	-2.195570
H	-0.072204	-1.962549	-2.911238
H	-2.167523	-5.040265	1.537015

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	N4	1.342077
N1	C15	1.349273
N1	C17	1.374338
N2	C13	1.318973
N2	C17	1.323651
N3	H44	1.001900
N3	H43	1.006702
N3	C15	1.344742
N4	C20	1.319477
N5	C20	1.336842
N5	C17	1.323203
C6	H22	1.094312
C6	C7	1.521923
C6	H21	1.095809
C6	C8	1.523098
C7	H24	1.094429
C7	C9	1.533466
C7	H23	1.094790
C8	C10	1.524404
C8	H26	1.094379
C8	H25	1.095814
C9	H27	1.089542
C9	H28	1.096570
C9	C11	1.506066
C10	C12	1.525501
C10	H29	1.095464
C10	H30	1.094513
C11	C13	1.418413
C11	C15	1.389154
C12	C14	1.524521
C12	H32	1.094478
C12	H31	1.095700
C13	C16	1.508904
C14	H33	1.094441
C14	H34	1.093249
C14	C18	1.522091
C16	H35	1.087907
C16	H36	1.093669
C16	C19	1.524988
C18	H39	1.091320
C18	H37	1.090110
C18	H38	1.091202
C19	H40	1.089912
C19	H42	1.090460
C19	H41	1.087327
C20	H45	1.079551

Total SCF energy

	Value	Units
Total Energy	-860.51111627	Eh
Nuclear Repulsion	1568.14933684	Eh
Electronic Energy	-2428.66045312	Eh
One Electron Energy	-4278.07083882	Eh
Two Electron Energy	1849.41038570	Eh
Potential Energy	-1717.10861048	Eh
Kinetic Energy	856.59749421	Eh
Virial Ratio	2.00456880
Dispersion correction	-0.019506793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51234	1.86494	0.35261
y	45.38405	-44.44762	0.93643
z	-8.54260	6.38714	-2.15546
μ [Debye]			6.04031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51111627	Eh
Final Single Point Energy	-860.53062307
Nuclear Repulsion	1568.14933684	Eh
Dispersion correction	-0.019506793	Eh

Report data

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