PROMAZINE_1

Title:	PROMAZINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285826
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H21N2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
PROMAZINE_1
C	2.669652	-3.090684	-0.948072
C	1.522177	-2.319852	-0.999450
C	1.436206	-1.134000	-0.268990
C	2.552274	-0.788166	0.499773
C	3.718119	-1.543195	0.537069
C	3.773330	-2.712433	-0.191327
C	1.538166	1.695232	0.357810
C	0.527076	1.085496	-0.389971
C	-0.220484	1.913530	-1.227605
H	-1.013939	1.501567	-1.833287
C	0.061834	3.264990	-1.305731
C	1.092613	3.841504	-0.570954
C	1.844514	3.047708	0.268795
H	2.710602	-4.000802	-1.532092
H	0.706382	-2.628575	-1.636138
H	4.556907	-1.220662	1.140497
H	4.663940	-3.324141	-0.173187
H	-0.529848	3.882160	-1.969038
H	1.301476	4.898628	-0.652373
H	2.648887	3.464835	0.860923
S	2.422303	0.666660	1.461618
N	0.314265	-0.296289	-0.294301
C	-0.981247	-0.842901	-0.710715
H	-1.153423	-0.666491	-1.777568
H	-0.927339	-1.920530	-0.574514
C	-2.131493	-0.312093	0.133771
H	-2.207862	0.774172	0.072153
H	-1.929542	-0.560847	1.177601
C	-3.459499	-0.907198	-0.321283
H	-3.450749	-2.002442	-0.163468
H	-3.560661	-0.751300	-1.399129
N	-4.598259	-0.282515	0.316086
C	-5.833286	-0.628631	-0.362688
H	-6.664975	-0.094810	0.095745
H	-5.778898	-0.331241	-1.410190
H	-6.055789	-1.707084	-0.320735
C	-4.684407	-0.586161	1.731279
H	-5.556230	-0.090627	2.156236
H	-4.777353	-1.667595	1.927129
H	-3.808724	-0.215603	2.263516
H	1.392351	0.292697	2.255520

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.390626
C1	C2	1.383301
C1	H14	1.082160
C2	C3	1.395424
C2	H15	1.079909
C3	N22	1.400411
C3	C4	1.398644
C4	S21	1.748873
C4	C5	1.389480
C5	C6	1.378668
C5	H16	1.082459
C6	H17	1.080603
C7	S21	1.748728
C7	C8	1.397590
C7	C13	1.389591
C8	N22	1.401346
C8	C9	1.395033
C9	C11	1.382842
C9	H10	1.079877
C11	C12	1.390960
C11	H18	1.082110
C12	C13	1.378639
C12	H19	1.080631
C13	H20	1.082417
S21	H41	1.353119
N22	C23	1.466471
C23	C26	1.522491
C23	H24	1.094961
C23	H25	1.087539
C26	C29	1.524737
C26	H28	1.091899
C26	H27	1.090688
C29	N32	1.446804
C29	H30	1.106590
C29	H31	1.093750
N32	C33	1.451145
N32	C37	1.449963
C33	H36	1.101966
C33	H35	1.090257
C33	H34	1.089418
C37	H39	1.102949
C37	H40	1.089684
C37	H38	1.089136

Total SCF energy

	Value	Units
Total Energy	-1167.94170456	Eh
Nuclear Repulsion	1651.10988507	Eh
Electronic Energy	-2819.05158963	Eh
One Electron Energy	-4850.68430054	Eh
Two Electron Energy	2031.63271092	Eh
Potential Energy	-2330.89978841	Eh
Kinetic Energy	1162.95808385	Eh
Virial Ratio	2.00428530
Dispersion correction	-0.018499227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.71740	31.63920	1.92180
y	-6.45561	6.52679	0.07118
z	-1.46987	1.84782	0.37796
μ [Debye]			4.98169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1167.94170456	Eh
Final Single Point Energy	-1167.96327504
Nuclear Repulsion	1651.10988507	Eh
Zero point vibrational energy	0.35093453	Eh
Dispersion correction	-0.018499227	Eh


Total enthalpy	-1167.59312241	Eh
Final Gibbs free energy	-1167.65689917	Eh

Report data

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