prometryne_CONF2_octanol

Title:	prometryne_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402701
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_CONF2_octanol
S	3.326164	-1.489159	0.050861
N	-1.498510	-1.966703	0.144650
N	0.174772	2.300621	-0.191765
N	-0.728326	0.195527	-0.012007
N	1.616106	0.541147	-0.085011
N	0.753666	-1.650105	0.095347
C	-2.910524	-1.638793	0.070675
C	-1.090077	3.010706	-0.128604
C	-3.644194	-2.217713	1.272198
C	-3.504559	-2.132565	-1.242264
C	-1.115542	4.099346	-1.190401
C	-1.328815	3.577720	1.265367
C	-0.476302	-1.109796	0.072111
C	0.341952	0.979231	-0.090883
C	1.730515	-0.765477	0.013317
C	4.415457	-0.059637	-0.071850
H	-2.984873	-0.552991	0.104428
H	-1.872887	2.286902	-0.351804
H	-1.249257	-2.944293	0.184169
H	1.020374	2.851859	-0.199273
H	-3.233714	-1.836791	2.207919
H	-3.577695	-3.307974	1.290980
H	-4.701474	-1.951861	1.238315
H	-2.990656	-1.695463	-2.099188
H	-3.433869	-3.219563	-1.323600
H	-4.559368	-1.862816	-1.313138
H	-0.323437	4.834153	-1.028065
H	-0.990543	3.681532	-2.190020
H	-2.067116	4.631157	-1.166696
H	-0.553028	4.297636	1.535109
H	-1.335038	2.789076	2.018777
H	-2.290495	4.090647	1.313664
H	4.261292	0.486639	-0.999350
H	5.431311	-0.453168	-0.065381
H	4.298128	0.611744	0.775463

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	1.752490
S1	C16	1.801430
N2	H19	1.009639
N2	C7	1.451475
N2	C13	1.335837
N3	C8	1.451914
N3	H20	1.009437
N3	C14	1.335739
N4	C13	1.332089
N4	C14	1.328875
N5	C14	1.347375
N5	C15	1.315304
N6	C15	1.320428
N6	C13	1.343613
C7	H17	1.088868
C7	C10	1.523318
C7	C9	1.522195
C8	C11	1.520920
C8	H18	1.089267
C8	C12	1.523698
C9	H21	1.090490
C9	H22	1.092449
C9	H23	1.090718
C10	H25	1.092327
C10	H26	1.091059
C10	H24	1.090630
C11	H27	1.092577
C11	H28	1.090611
C11	H29	1.090357
C12	H31	1.090699
C12	H32	1.090988
C12	H30	1.092193
C16	H34	1.089435
C16	H33	1.087401
C16	H35	1.087409

Solvation input


CPCM Dielectric	-0.02074631Eh
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	-1064.61966645	Eh
Nuclear Repulsion	1249.80227226	Eh
Electronic Energy	-2314.42193871	Eh
One Electron Energy	-3936.37935099	Eh
Two Electron Energy	1621.95741228	Eh
Potential Energy	-2125.53212475	Eh
Kinetic Energy	1060.91245830	Eh
Virial Ratio	2.00349436
Dispersion correction	-0.013136512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84294	18.70581	-1.13713
y	11.84596	-10.52794	1.31802
z	-0.10325	0.03096	-0.07229
μ [Debye]			4.42847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61966645	Eh
Final Single Point Energy	-1064.63280296
CPCM Dielectric	-0.02074631	Eh
Nuclear Repulsion	1249.80227226	Eh
Dispersion correction	-0.013136512	Eh

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