PROMETRYN_3

Title:	PROMETRYN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285550
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_3
S	3.502354	-1.431830	-0.018508
N	-1.307586	-2.079008	-0.071536
N	0.121758	2.275948	0.085468
N	-0.659877	0.117944	0.006469
N	1.639227	0.527448	0.034675
N	0.929023	-1.680670	-0.044946
C	-2.745923	-1.789731	-0.044740
C	-1.219629	2.887303	0.060402
C	-3.226497	-1.597604	1.387753
C	-3.475981	-2.913460	-0.762277
C	-1.745613	2.970282	-1.365170
C	-1.136368	4.244330	0.738682
C	-0.341965	-1.186997	-0.032706
C	0.333986	0.969719	0.038500
C	1.886902	-0.815895	-0.008937
C	4.522893	0.047842	0.026224
H	-2.878446	-0.858083	-0.595075
H	-1.859391	2.225025	0.643273
H	-1.005348	-3.040781	-0.083673
H	0.910202	2.900486	0.069884
H	-2.684354	-0.788730	1.877093
H	-3.089090	-2.510227	1.969764
H	-4.287379	-1.348912	1.394844
H	-3.336722	-3.865460	-0.244870
H	-4.544494	-2.706130	-0.783679
H	-3.130412	-3.021619	-1.790148
H	-2.754389	3.382032	-1.365573
H	-1.116506	3.619719	-1.976326
H	-1.782768	1.983966	-1.826475
H	-0.780980	4.158121	1.765393
H	-2.121930	4.705878	0.760828
H	-0.473414	4.919270	0.191449
H	4.384089	0.668444	-0.858142
H	5.546666	-0.321112	0.013143
H	4.387514	0.612665	0.947788
H	2.402463	1.181244	0.074814

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	1.798035
S1	C15	1.728917
N2	C7	1.467383
N2	C13	1.315148
N2	H19	1.008217
N3	C8	1.474348
N3	C14	1.324191
N3	H20	1.005950
N4	C13	1.343679
N4	C14	1.309317
N5	C14	1.378141
N5	C15	1.366680
N5	H36	1.005778
N6	C13	1.363552
N6	C15	1.290994
C7	C9	1.523122
C7	C10	1.520069
C7	H17	1.090137
C8	C11	1.521775
C8	C12	1.519381
C8	H18	1.089792
C9	H22	1.091100
C9	H21	1.089793
C9	H23	1.089664
C10	H24	1.092432
C10	H26	1.089787
C10	H25	1.088652
C11	H28	1.091355
C11	H27	1.089572
C11	H29	1.089496
C12	H32	1.092939
C12	H30	1.089894
C12	H31	1.088508
C16	H35	1.089327
C16	H33	1.089273
C16	H34	1.088306

Total SCF energy

	Value	Units
Total Energy	-1064.98095336	Eh
Nuclear Repulsion	1274.94867910	Eh
Electronic Energy	-2339.92963245	Eh
One Electron Energy	-3966.92731327	Eh
Two Electron Energy	1626.99768082	Eh
Potential Energy	-2126.22005261	Eh
Kinetic Energy	1061.23909925	Eh
Virial Ratio	2.00352593
Dispersion correction	-0.014204626	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59404	19.63970	1.04566
y	12.11342	-10.67833	1.43509
z	0.15899	-0.11605	0.04295
μ [Debye]			4.51464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.98095336	Eh
Final Single Point Energy	-1064.99517468
Nuclear Repulsion	1274.9486791	Eh
Zero point vibrational energy	0.3132189	Eh
Dispersion correction	-0.014204626	Eh


Total enthalpy	-1064.6625611	Eh
Final Gibbs free energy	-1064.72619822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License