prometryne_CONF4_octanol

Title:	prometryne_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402699
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometryne_CONF4_octanol
S	3.561480	-0.849243	-0.014479
N	-1.247357	-1.934940	0.180737
N	0.020456	2.475821	0.124235
N	-0.681643	0.288625	0.121800
N	1.619753	0.854606	0.055761
N	0.967791	-1.414950	0.086143
C	-2.682839	-1.709539	0.186317
C	-1.315304	3.047093	0.108687
C	-3.357128	-2.889798	0.866325
C	-3.224770	-1.490923	-1.220233
C	-1.804532	3.281038	-1.314506
C	-1.314323	4.334004	0.917168
C	-0.308733	-0.987171	0.126757
C	0.315012	1.173060	0.098575
C	1.854872	-0.445166	0.049528
C	3.543044	-2.651290	0.001617
H	-2.873097	-0.811744	0.776860
H	-1.978628	2.331261	0.593563
H	-0.917598	-2.886858	0.125504
H	0.801824	3.109647	0.044833
H	-2.992168	-3.027275	1.885076
H	-3.184620	-3.817433	0.315127
H	-4.434567	-2.732572	0.916123
H	-3.048463	-2.365670	-1.849143
H	-4.300503	-1.309519	-1.192539
H	-2.757032	-0.629542	-1.697568
H	-1.817031	2.354827	-1.889616
H	-2.819406	3.682072	-1.310177
H	-1.165165	3.995773	-1.836567
H	-2.314378	4.767625	0.938236
H	-0.642996	5.078114	0.482398
H	-1.004162	4.158439	1.947667
H	3.040403	-3.058119	-0.872705
H	3.082915	-3.041714	0.906379
H	4.586550	-2.964370	-0.020693

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.754960
S1	C16	1.802213
N2	C13	1.334989
N2	H19	1.008930
N2	C7	1.453081
N3	H20	1.009245
N3	C14	1.335892
N3	C8	1.452876
N4	C14	1.332699
N4	C13	1.329188
N5	C15	1.320881
N5	C14	1.343724
N6	C15	1.314813
N6	C13	1.346907
C7	H17	1.091318
C7	C10	1.523110
C7	C9	1.519897
C8	H18	1.089733
C8	C12	1.519797
C8	C11	1.523008
C9	H22	1.092742
C9	H21	1.090848
C9	H23	1.089988
C10	H24	1.091693
C10	H25	1.091273
C10	H26	1.090232
C11	H27	1.090309
C11	H28	1.091245
C11	H29	1.091872
C12	H30	1.090221
C12	H31	1.092431
C12	H32	1.090390
C16	H33	1.087473
C16	H35	1.089689
C16	H34	1.087540

Solvation input


CPCM Dielectric	-0.02067529Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1064.62039488	Eh
Nuclear Repulsion	1255.20720559	Eh
Electronic Energy	-2319.82760046	Eh
One Electron Energy	-3947.19179827	Eh
Two Electron Energy	1627.36419781	Eh
Potential Energy	-2125.52609996	Eh
Kinetic Energy	1060.90570508	Eh
Virial Ratio	2.00350143
Dispersion correction	-0.013531241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24370	21.52631	-1.71739
y	2.73165	-3.10153	-0.36988
z	-1.89148	1.90021	0.00874
μ [Debye]			4.46541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.62039488	Eh
Final Single Point Energy	-1064.63392612
CPCM Dielectric	-0.02067529	Eh
Nuclear Repulsion	1255.20720559	Eh
Dispersion correction	-0.013531241	Eh

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