prometon_CONF2_octanol

Title:	prometon_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402712
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometon_CONF2_octanol
O	-0.347762	3.508108	-0.015756
N	-2.341806	-0.511630	-0.043568
N	2.243196	-0.231835	0.056844
N	-0.044574	-0.444571	0.001507
N	1.006517	1.678141	0.020958
N	-1.349237	1.533383	-0.030220
C	-2.454530	-1.957642	-0.017196
C	2.531644	-1.654600	0.036575
C	-3.231830	-2.443724	-1.232544
C	-3.099178	-2.419016	1.283701
C	3.403783	-2.028630	1.226212
C	3.180696	-2.052732	-1.283054
C	-1.210598	0.200089	-0.022937
C	1.032437	0.332818	0.024735
C	-0.205154	2.189924	-0.007742
C	0.816615	4.321153	0.001437
H	-1.441346	-2.353582	-0.067318
H	1.577425	-2.170682	0.128280
H	-3.197835	0.023273	-0.048236
H	3.027662	0.403156	0.053855
H	-2.745842	-2.138634	-2.160067
H	-4.249876	-2.047294	-1.236688
H	-3.301257	-3.532261	-1.233461
H	-3.161516	-3.507645	1.318092
H	-2.522466	-2.090673	2.149375
H	-4.113383	-2.025553	1.384661
H	2.916889	-1.775787	2.168775
H	3.604063	-3.100810	1.230396
H	4.366702	-1.513533	1.191837
H	3.376677	-3.125768	-1.306469
H	4.133819	-1.538790	-1.427201
H	2.536754	-1.813472	-2.130208
H	1.413892	4.161774	0.899873
H	0.459635	5.348554	-0.008397
H	1.443942	4.155239	-0.875140

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.325900
O1	C16	1.420251
N2	C7	1.450639
N2	H19	1.009420
N2	C13	1.336638
N3	H20	1.009262
N3	C14	1.336339
N3	C8	1.451852
N4	C13	1.332590
N4	C14	1.328467
N5	C14	1.345578
N5	C15	1.315634
N6	C13	1.340502
N6	C15	1.319271
C7	H17	1.088955
C7	C10	1.523407
C7	C9	1.522347
C8	H18	1.088708
C8	C12	1.523548
C8	C11	1.521762
C9	H21	1.090671
C9	H22	1.092516
C9	H23	1.090749
C10	H26	1.092528
C10	H25	1.090778
C10	H24	1.090955
C11	H28	1.090733
C11	H27	1.090606
C11	H29	1.092575
C12	H31	1.092409
C12	H30	1.091038
C12	H32	1.090677
C16	H34	1.087697
C16	H35	1.090621
C16	H33	1.090563

Solvation input


CPCM Dielectric	-0.02272885Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-741.64877492	Eh
Nuclear Repulsion	1152.23879372	Eh
Electronic Energy	-1893.88756865	Eh
One Electron Energy	-3294.52994702	Eh
Two Electron Energy	1400.64237837	Eh
Potential Energy	-1480.00153906	Eh
Kinetic Energy	738.35276413	Eh
Virial Ratio	2.00446401
Dispersion correction	-0.012652669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.78487	-2.89781	0.88706
y	-17.38478	16.14407	-1.24071
z	0.03233	-0.01211	0.02022
μ [Debye]			3.87709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-741.64877492	Eh
Final Single Point Energy	-741.66142759
CPCM Dielectric	-0.02272885	Eh
Nuclear Repulsion	1152.23879372	Eh
Dispersion correction	-0.012652669	Eh

Report data

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