prometryne_CONF1_octanol

Title:	prometryne_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402702
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_CONF1_octanol
S	3.326535	-1.494060	-0.006742
N	-1.495572	-1.979291	-0.019983
N	0.173015	2.304342	0.032919
N	-0.728861	0.189748	0.005422
N	1.615819	0.543172	0.016636
N	0.755432	-1.656323	-0.012431
C	-2.907672	-1.646208	0.001970
C	-1.092398	3.015291	0.008432
C	-3.549699	-2.138231	1.292777
C	-3.602869	-2.220048	-1.225501
C	-1.259978	3.762691	-1.308563
C	-1.185702	3.954632	1.203202
C	-0.474982	-1.117766	-0.008311
C	0.339986	0.979199	0.017642
C	1.731034	-0.767118	0.000504
C	4.417814	-0.060895	0.010566
H	-2.975181	-0.559976	-0.032219
H	-1.876974	2.264443	0.088672
H	-1.245991	-2.957495	-0.020990
H	1.018879	2.855371	0.026463
H	-3.060410	-1.707071	2.166699
H	-3.491418	-3.226007	1.373499
H	-4.603620	-1.859007	1.327675
H	-4.657844	-1.943239	-1.231601
H	-3.153182	-1.845292	-2.145442
H	-3.546103	-3.310860	-1.239391
H	-1.219295	3.080610	-2.158347
H	-2.221085	4.277425	-1.339045
H	-0.477276	4.513379	-1.438436
H	-2.142847	4.477043	1.205950
H	-0.396618	4.709410	1.174786
H	-1.098393	3.408921	2.143112
H	5.432809	-0.454874	0.006098
H	4.282020	0.538000	0.907463
H	4.282407	0.559050	-0.872025

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	1.753317
S1	C16	1.801430
N2	H19	1.009542
N2	C7	1.451018
N2	C13	1.335652
N3	H20	1.009535
N3	C14	1.335708
N3	C8	1.451660
N4	C13	1.332005
N4	C14	1.328840
N5	C14	1.348284
N5	C15	1.315445
N6	C15	1.320095
N6	C13	1.343123
C7	H17	1.088865
C7	C9	1.523308
C7	C10	1.522917
C8	C12	1.522676
C8	H18	1.088931
C8	C11	1.523537
C9	H22	1.092323
C9	H23	1.090841
C9	H21	1.090432
C10	H25	1.090391
C10	H26	1.092376
C10	H24	1.090703
C11	H27	1.090423
C11	H28	1.090691
C11	H29	1.092255
C12	H31	1.092314
C12	H32	1.090346
C12	H30	1.090434
C16	H33	1.088786
C16	H34	1.086986
C16	H35	1.087030

Solvation input


CPCM Dielectric	-0.02076862Eh
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	-1064.61956715	Eh
Nuclear Repulsion	1248.69541839	Eh
Electronic Energy	-2313.31498553	Eh
One Electron Energy	-3934.16576484	Eh
Two Electron Energy	1620.85077930	Eh
Potential Energy	-2125.53331505	Eh
Kinetic Energy	1060.91374791	Eh
Virial Ratio	2.00349304
Dispersion correction	-0.013076906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84199	18.69691	-1.14508
y	11.93269	-10.60910	1.32359
z	-0.04990	0.05787	0.00797
μ [Debye]			4.44863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61956715	Eh
Final Single Point Energy	-1064.63264405
CPCM Dielectric	-0.02076862	Eh
Nuclear Repulsion	1248.69541839	Eh
Dispersion correction	-0.013076906	Eh

Report data

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