PROMETRYN_9

Title:	PROMETRYN_9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285544
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_9
S	-1.291424	3.145088	0.016866
N	2.765874	0.475848	-0.076439
N	-1.164303	-1.869390	-0.220418
N	0.830097	-0.753980	-0.134903
N	-1.171410	0.448572	-0.105087
N	0.817242	1.643575	-0.034682
C	3.663947	-0.684288	-0.097552
C	-2.621439	-2.033631	-0.208357
C	3.866218	-1.230908	1.309651
C	4.968863	-0.269946	-0.758187
C	-3.188897	-1.890133	1.200397
C	-2.953671	-3.383562	-0.824373
C	1.451045	0.433706	-0.081431
C	-0.481966	-0.735772	-0.151311
C	-0.471402	1.623748	-0.046625
C	-3.030043	2.687176	-0.024109
H	3.169445	-1.439885	-0.708003
H	-3.042674	-1.261004	-0.861370
H	3.166338	1.399020	-0.015558
H	-0.586447	-2.694928	-0.238502
H	2.915462	-1.517273	1.758534
H	4.344241	-0.488254	1.950415
H	4.506020	-2.112405	1.278343
H	5.471876	0.508486	-0.179780
H	5.642673	-1.123217	-0.813564
H	4.804260	0.099206	-1.770247
H	-4.275930	-1.959291	1.176329
H	-2.811592	-2.684932	1.844279
H	-2.922107	-0.937805	1.662563
H	-2.568661	-3.462134	-1.840418
H	-4.032633	-3.522717	-0.856403
H	-2.533607	-4.193834	-0.224945
H	-3.300881	2.189678	-0.954550
H	-3.567438	3.632720	0.014015
H	-3.322345	2.105603	0.849529
H	-2.176748	0.451979	-0.104688

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	1.798377
S1	C15	1.729434
N2	C7	1.467275
N2	C13	1.315514
N2	H19	1.008129
N3	C8	1.466413
N3	C14	1.324934
N3	H20	1.007848
N4	C13	1.341281
N4	C14	1.312292
N5	C14	1.371182
N5	C15	1.369112
N5	H36	1.005344
N6	C13	1.366629
N6	C15	1.288852
C7	C9	1.523131
C7	C10	1.520172
C7	H17	1.090004
C8	C11	1.525512
C8	C12	1.520581
C8	H18	1.095818
C9	H22	1.091155
C9	H21	1.089696
C9	H23	1.089662
C10	H24	1.092489
C10	H26	1.089786
C10	H25	1.088650
C11	H29	1.091651
C11	H28	1.090252
C11	H27	1.089497
C12	H32	1.091929
C12	H30	1.089382
C12	H31	1.088370
C16	H35	1.089454
C16	H33	1.089302
C16	H34	1.088256

Total SCF energy

	Value	Units
Total Energy	-1064.98111409	Eh
Nuclear Repulsion	1272.62899581	Eh
Electronic Energy	-2337.61010990	Eh
One Electron Energy	-3961.98766808	Eh
Two Electron Energy	1624.37755818	Eh
Potential Energy	-2126.21623361	Eh
Kinetic Energy	1061.23511952	Eh
Virial Ratio	2.00352984
Dispersion correction	-0.014353477	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08097	-0.52766	-1.60863
y	-17.37017	16.68049	-0.68968
z	1.96948	-2.09630	-0.12682
μ [Debye]			4.46043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.98111409	Eh
Final Single Point Energy	-1064.99548388
Nuclear Repulsion	1272.62899581	Eh
Zero point vibrational energy	0.31339291	Eh
Dispersion correction	-0.014353477	Eh


Total enthalpy	-1064.66279403	Eh
Final Gibbs free energy	-1064.72629919	Eh

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