prometon_CONF3_octanol

Title:	prometon_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402711
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_CONF3_octanol
O	-0.341607	3.512475	0.051155
N	-2.336452	-0.510457	0.079397
N	2.239773	-0.230275	-0.180770
N	-0.042286	-0.439638	-0.029702
N	1.008763	1.682632	-0.061785
N	-1.345328	1.537768	0.064009
C	-2.443661	-1.957398	0.033250
C	2.519623	-1.653884	-0.111884
C	-3.125502	-2.403733	-1.253374
C	-3.176897	-2.469683	1.264824
C	2.948518	-2.058057	1.292917
C	3.571869	-2.019705	-1.147243
C	-1.207589	0.204149	0.035311
C	1.033287	0.337590	-0.085281
C	-0.201259	2.193999	0.015931
C	0.824051	4.324646	0.019401
H	-1.426831	-2.346899	0.043801
H	1.593690	-2.171733	-0.359686
H	-3.194762	0.019652	0.114062
H	3.027300	0.400469	-0.155056
H	-2.582625	-2.052620	-2.131811
H	-4.148340	-2.025041	-1.313790
H	-3.172241	-3.492662	-1.304272
H	-3.227889	-3.559386	1.253224
H	-2.667893	-2.169062	2.181348
H	-4.200841	-2.091238	1.305438
H	2.181370	-1.810676	2.027895
H	3.127493	-3.133055	1.348824
H	3.871550	-1.551350	1.583337
H	4.518365	-1.509563	-0.953659
H	3.244483	-1.758609	-2.154196
H	3.766780	-3.092577	-1.127207
H	1.398220	4.180660	-0.896323
H	1.471797	4.141556	0.877466
H	0.468555	5.351996	0.056760

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	1.326393
O1	C16	1.421052
N2	H19	1.009412
N2	C13	1.336764
N2	C7	1.451641
N3	C14	1.336861
N3	H20	1.009306
N3	C8	1.452489
N4	C13	1.332899
N4	C14	1.328168
N5	C14	1.345471
N5	C15	1.315937
N6	C15	1.319790
N6	C13	1.341020
C7	H17	1.088929
C7	C9	1.522998
C7	C10	1.522119
C8	C11	1.523408
C8	C12	1.520860
C8	H18	1.089461
C9	H22	1.092362
C9	H21	1.090710
C9	H23	1.091119
C10	H24	1.090957
C10	H25	1.090630
C10	H26	1.092397
C11	H29	1.092284
C11	H28	1.091228
C11	H27	1.090828
C12	H32	1.090617
C12	H31	1.090554
C12	H30	1.092508
C16	H35	1.087760
C16	H34	1.090584
C16	H33	1.090391

Solvation input


CPCM Dielectric	-0.02275094Eh
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	-741.64885996	Eh
Nuclear Repulsion	1153.38107736	Eh
Electronic Energy	-1895.02993732	Eh
One Electron Energy	-3296.81589710	Eh
Two Electron Energy	1401.78595978	Eh
Potential Energy	-1479.99329720	Eh
Kinetic Energy	738.34443724	Eh
Virial Ratio	2.00447545
Dispersion correction	-0.012726496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72109	-2.84113	0.87996
y	-17.44207	16.19866	-1.24340
z	0.35744	-0.36865	-0.01121
μ [Debye]			3.87197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-741.64885996	Eh
Final Single Point Energy	-741.66158646
CPCM Dielectric	-0.02275094	Eh
Nuclear Repulsion	1153.38107736	Eh
Dispersion correction	-0.012726496	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License