prometryne_CONF3_octanol

Title:	prometryne_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402700
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_CONF3_octanol
S	3.339569	-1.494472	-0.014271
N	-1.487619	-1.993434	-0.145520
N	0.171265	2.286366	-0.089793
N	-0.724274	0.170124	-0.077230
N	1.618866	0.529708	-0.051588
N	0.766997	-1.672898	-0.075435
C	-2.894677	-1.635553	-0.127935
C	-1.100628	2.986627	-0.085288
C	-3.434806	-1.565263	1.294672
C	-3.669625	-2.630480	-0.976798
C	-1.041051	4.142662	-1.071501
C	-1.463921	3.459106	1.316501
C	-0.464265	-1.136312	-0.095985
C	0.343284	0.962430	-0.071458
C	1.739758	-0.780070	-0.049352
C	4.416282	-0.050708	0.026858
H	-2.982294	-0.648714	-0.582570
H	-1.856364	2.277743	-0.421812
H	-1.248152	-2.972678	-0.097561
H	1.012953	2.841682	-0.043822
H	-3.362387	-2.534867	1.791346
H	-4.484500	-1.267263	1.293553
H	-2.884907	-0.836573	1.891212
H	-3.309876	-2.639066	-2.006178
H	-3.586753	-3.644766	-0.579384
H	-4.728144	-2.370323	-0.994507
H	-0.272804	4.866714	-0.790176
H	-0.823219	3.791403	-2.080740
H	-1.995122	4.669708	-1.099229
H	-1.524312	2.622166	2.013367
H	-2.433079	3.960166	1.314452
H	-0.724001	4.165643	1.698445
H	4.248971	0.550945	0.917041
H	4.298452	0.564886	-0.861655
H	5.436037	-0.433565	0.052551

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	1.752426
S1	C16	1.801515
N2	C7	1.451964
N2	H19	1.009239
N2	C13	1.335801
N3	C8	1.451929
N3	C14	1.335190
N3	H20	1.009420
N4	C13	1.332190
N4	C14	1.329459
N5	C15	1.315347
N5	C14	1.347128
N6	C15	1.320639
N6	C13	1.343262
C7	C9	1.523316
C7	C10	1.520195
C7	H17	1.090055
C8	C11	1.520718
C8	H18	1.089450
C8	C12	1.523230
C9	H22	1.091175
C9	H23	1.090522
C9	H21	1.091816
C10	H25	1.092512
C10	H26	1.090164
C10	H24	1.090466
C11	H27	1.092519
C11	H28	1.090595
C11	H29	1.090320
C12	H31	1.091024
C12	H30	1.090751
C12	H32	1.092043
C16	H33	1.087385
C16	H35	1.089559
C16	H34	1.087334

Solvation input


CPCM Dielectric	-0.02074860Eh
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	-1064.62017161	Eh
Nuclear Repulsion	1252.83647266	Eh
Electronic Energy	-2317.45664427	Eh
One Electron Energy	-3942.45198512	Eh
Two Electron Energy	1624.99534085	Eh
Potential Energy	-2125.53551150	Eh
Kinetic Energy	1060.91533989	Eh
Virial Ratio	2.00349211
Dispersion correction	-0.013326217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97243	18.83318	-1.13925
y	12.14977	-10.81575	1.33403
z	1.56641	-1.55430	0.01211
μ [Debye]			4.45915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.62017161	Eh
Final Single Point Energy	-1064.63349783
CPCM Dielectric	-0.0207486	Eh
Nuclear Repulsion	1252.83647266	Eh
Dispersion correction	-0.013326217	Eh

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