PROMETRYN_7

Title:	PROMETRYN_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285546
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C10H20N5S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
PROMETRYN_7
S	-0.863412	3.253319	-0.015070
N	-1.795534	-1.583666	-0.218917
N	2.588827	-0.279106	-0.092952
N	0.410939	-0.990212	-0.141130
N	0.991603	1.339869	-0.057165
N	-1.232066	0.665013	-0.115429
C	-3.250185	-1.390726	-0.206847
C	3.169221	-1.626872	-0.098891
C	-3.764272	-1.116853	1.202810
C	-3.897691	-2.619411	-0.825705
C	3.219229	-2.193549	1.314052
C	4.540372	-1.557809	-0.751485
C	-0.860332	-0.649580	-0.156502
C	1.303532	0.004813	-0.096521
C	-0.261680	1.635986	-0.065994
C	0.665064	4.190873	0.053455
H	-3.471024	-0.537897	-0.857716
H	2.505411	-2.240377	-0.708006
H	-1.434589	-2.524627	-0.230819
H	3.207111	0.514701	-0.039033
H	-3.279771	-0.253883	1.662854
H	-3.585867	-1.978943	1.846125
H	-4.836449	-0.925282	1.179842
H	-3.688636	-3.508107	-0.226542
H	-4.978012	-2.492219	-0.860526
H	-3.540826	-2.787884	-1.841129
H	3.616969	-3.207832	1.295271
H	3.864892	-1.588673	1.952834
H	2.224234	-2.227419	1.756944
H	4.479883	-1.168798	-1.767707
H	4.979673	-2.552925	-0.795351
H	5.218769	-0.925131	-0.174231
H	1.224308	3.938435	0.949337
H	0.357141	5.233736	0.088654
H	1.260848	4.009492	-0.836043
H	-2.204427	0.926900	-0.112154

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C16	1.794420
S1	C15	1.726395
N2	C7	1.467440
N2	C13	1.323259
N2	H19	1.007884
N3	C8	1.467435
N3	C14	1.316285
N3	H20	1.007627
N4	C14	1.337455
N4	C13	1.316205
N5	C14	1.371577
N5	C15	1.287820
N6	C15	1.373638
N6	C13	1.366758
N6	H36	1.007016
C7	C9	1.525262
C7	C10	1.520499
C7	H17	1.095316
C8	C11	1.523165
C8	C12	1.520100
C8	H18	1.089979
C9	H21	1.091375
C9	H22	1.090359
C9	H23	1.089399
C10	H24	1.092008
C10	H26	1.089413
C10	H25	1.088340
C11	H28	1.091237
C11	H27	1.089642
C11	H29	1.089640
C12	H32	1.092578
C12	H30	1.089814
C12	H31	1.088653
C16	H34	1.087942
C16	H33	1.085856
C16	H35	1.085847

Total SCF energy

	Value	Units
Total Energy	-1064.98771281	Eh
Nuclear Repulsion	1268.76366415	Eh
Electronic Energy	-2333.75137696	Eh
One Electron Energy	-3954.61054487	Eh
Two Electron Energy	1620.85916791	Eh
Potential Energy	-2126.23129602	Eh
Kinetic Energy	1061.24358320	Eh
Virial Ratio	2.00352806
Dispersion correction	-0.013868440	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.97663	-2.64707	-0.67044
y	-14.60128	14.59602	-0.00526
z	2.33359	-2.41754	-0.08395
μ [Debye]			1.71748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.98771281	Eh
Final Single Point Energy	-1065.00159165
Nuclear Repulsion	1268.76366415	Eh
Zero point vibrational energy	0.31352189	Eh
Dispersion correction	-0.013868440	Eh


Total enthalpy	-1064.66870225	Eh
Final Gibbs free energy	-1064.73245112	Eh

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