PROMETRYN_1

Title:	PROMETRYN_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285552
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_1
S	3.394650	-1.613338	-0.015608
N	-1.439663	-2.032607	-0.090618
N	0.325009	2.255207	0.088744
N	-0.572299	0.119356	-0.001691
N	1.738856	0.456579	0.031842
N	0.829579	-1.744764	-0.042378
C	-2.851303	-1.637833	-0.065878
C	-0.956046	2.968971	0.071879
C	-3.306655	-1.279572	1.345413
C	-3.673214	-2.769148	-0.663082
C	-1.538213	3.036545	-1.336533
C	-0.740096	4.349859	0.670478
C	-0.381035	-1.238950	-0.041382
C	0.515918	0.946909	0.036227
C	1.846202	-0.874174	-0.006984
C	4.503245	-0.203637	0.034796
H	-2.959641	-0.768684	-0.724992
H	-1.640605	2.425802	0.733370
H	-1.211617	-3.014633	-0.106961
H	1.177546	2.792785	0.103438
H	-2.699151	-0.490133	1.792126
H	-3.243492	-2.151318	1.997014
H	-4.341644	-0.939598	1.330845
H	-3.582437	-3.672322	-0.056337
H	-4.725534	-2.492323	-0.687161
H	-3.355891	-2.996465	-1.680106
H	-2.514791	3.519007	-1.315833
H	-0.885713	3.616564	-1.989508
H	-1.660236	2.049066	-1.785505
H	-0.350179	4.286336	1.685727
H	-1.682204	4.893972	0.700244
H	-0.043112	4.928816	0.061170
H	4.369036	0.426108	-0.839926
H	5.505588	-0.627292	0.029228
H	4.356300	0.372765	0.943575
H	-1.502618	0.502307	-0.000404

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	1.794096
S1	C15	1.715846
N2	C7	1.466010
N2	C13	1.324012
N2	H19	1.008289
N3	C8	1.466576
N3	C14	1.323196
N3	H20	1.007981
N4	C13	1.372280
N4	C14	1.367662
N4	H36	1.006055
N5	C15	1.335640
N5	C14	1.317581
N6	C15	1.338918
N6	C13	1.312035
C7	C9	1.525595
C7	C10	1.520547
C7	H17	1.096170
C8	C11	1.525486
C8	C12	1.520463
C8	H18	1.096004
C9	H21	1.091709
C9	H22	1.090190
C9	H23	1.089494
C10	H24	1.091835
C10	H26	1.089360
C10	H25	1.088388
C11	H29	1.091595
C11	H28	1.090209
C11	H27	1.089451
C12	H32	1.091895
C12	H30	1.089404
C12	H31	1.088353
C16	H34	1.088212
C16	H33	1.086153
C16	H35	1.086145

Total SCF energy

	Value	Units
Total Energy	-1064.97876327	Eh
Nuclear Repulsion	1278.00463820	Eh
Electronic Energy	-2342.98340147	Eh
One Electron Energy	-3972.63314514	Eh
Two Electron Energy	1629.64974367	Eh
Potential Energy	-2126.21400202	Eh
Kinetic Energy	1061.23523875	Eh
Virial Ratio	2.00352752
Dispersion correction	-0.014531689	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.40979	19.79536	-1.61443
y	12.89426	-11.62653	1.26772
z	0.17605	-0.15643	0.01963
μ [Debye]			5.21774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.97876327	Eh
Final Single Point Energy	-1064.99331199
Nuclear Repulsion	1278.0046382	Eh
Zero point vibrational energy	0.31311005	Eh
Dispersion correction	-0.014531689	Eh


Total enthalpy	-1064.6608633	Eh
Final Gibbs free energy	-1064.72442683	Eh

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