PROMAZINE_3

Title:	PROMAZINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285824
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H21N2S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
PROMAZINE_3
C	2.295075	-2.548844	1.241430
C	1.512381	-1.454273	1.580741
C	0.630064	-0.916989	0.651600
C	0.523615	-1.512345	-0.607338
C	1.284741	-2.624270	-0.931687
C	2.187143	-3.133023	-0.010460
C	-1.889649	-0.390913	-0.662737
C	-1.552538	0.089542	0.602021
C	-2.563784	0.390739	1.503769
H	-2.329336	0.722788	2.505953
C	-3.891464	0.252657	1.124047
C	-4.220247	-0.214988	-0.137525
C	-3.215007	-0.557255	-1.028634
H	2.982491	-2.955039	1.971488
H	1.594303	-1.031384	2.572704
H	1.169579	-3.085975	-1.903932
H	2.790945	-3.993257	-0.265325
H	-4.672381	0.498209	1.831356
H	-5.256560	-0.330720	-0.424020
H	-3.455791	-0.950610	-2.007753
S	-0.571214	-0.767992	-1.776983
N	-0.165334	0.239256	0.895460
C	0.223973	1.132947	1.978268
H	-0.556783	1.888167	2.063357
H	0.274284	0.626488	2.947168
C	1.548126	1.837827	1.686249
H	2.371928	1.124860	1.637898
H	1.775519	2.496424	2.525805
C	1.512453	2.711473	0.440432
H	2.407877	3.327924	0.358095
H	0.647739	3.374972	0.471985
N	1.399702	1.933062	-0.838026
C	0.929300	2.783467	-1.957822
H	0.833670	2.166772	-2.847515
H	-0.040126	3.202405	-1.700531
H	1.649029	3.581764	-2.127729
C	2.653674	1.223902	-1.195817
H	2.466384	0.616577	-2.077444
H	3.427955	1.959616	-1.404110
H	2.954709	0.576980	-0.377175
H	0.674344	1.212999	-0.669940

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	C2	1.387742
C1	C6	1.385692
C1	H14	1.081906
C2	C3	1.389410
C2	H15	1.081451
C3	N22	1.424440
C3	C4	1.396676
C4	S21	1.766573
C4	C5	1.385963
C5	C6	1.386297
C5	H16	1.082448
C6	H17	1.081451
C7	S21	1.766919
C7	C8	1.394308
C7	C13	1.384964
C8	N22	1.425782
C8	C9	1.387980
C9	C11	1.387800
C9	H10	1.081478
C11	C12	1.385047
C11	H18	1.081856
C12	C13	1.386265
C12	H19	1.081396
C13	H20	1.082303
N22	C23	1.456955
C23	C26	1.528238
C23	H25	1.094440
C23	H24	1.089577
C26	C29	1.522035
C26	H28	1.091014
C26	H27	1.090555
C29	N32	1.501030
C29	H31	1.090393
C29	H30	1.090218
N32	C37	1.484375
N32	C33	1.482704
N32	H41	1.035803
C33	H36	1.088189
C33	H35	1.086966
C33	H34	1.086744
C37	H39	1.088197
C37	H38	1.086824
C37	H40	1.085958

Total SCF energy

	Value	Units
Total Energy	-1168.00149048	Eh
Nuclear Repulsion	1772.66568205	Eh
Electronic Energy	-2940.66717253	Eh
One Electron Energy	-5094.53293345	Eh
Two Electron Energy	2153.86576092	Eh
Potential Energy	-2331.03201120	Eh
Kinetic Energy	1163.03052072	Eh
Virial Ratio	2.00427415
Dispersion correction	-0.024024560	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.94898	-10.04182	1.90716
y	15.11699	-12.52147	2.59552
z	3.05856	-3.16749	-0.10893
μ [Debye]			8.19149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1168.00149048	Eh
Nuclear Repulsion	1772.66568205	Eh
Zero point vibrational energy	0.35642208	Eh
Dispersion correction	-0.024024560	Eh

Report data

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