/Principal_dataset/3m 3m-f-anion

Title:	/Principal_dataset/3m 3m-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328623
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C17H12N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3m 3m-f-anion
S	3.850203	-1.494587	-3.944953
S	-5.936127	0.067296	-0.683737
N	0.131186	-3.563337	-1.421758
N	-1.232012	1.391667	0.050210
O	1.510190	0.839053	-0.259417
O	-2.321522	-3.239211	-0.025527
C	-0.232078	-1.374955	0.437271
C	-1.654939	-0.982916	0.102563
C	-2.646370	-2.013186	-0.076768
C	-2.093774	0.334896	-0.074537
N	-3.942857	-1.659693	-0.293036
N	-3.368779	0.650775	-0.334293
C	-4.249109	-0.367990	-0.407191
N	1.799964	-2.469286	-2.564984
C	2.611597	-1.397958	-2.691350
C	0.895893	-2.425445	-1.581108
N	2.547245	-0.295114	-1.947129
C	0.746765	-1.334809	-0.721707
C	1.606438	-0.211331	-0.965730
H	0.150134	-4.129120	-2.254752
H	-0.786365	-3.472391	-0.962333
H	-0.220212	1.226981	-0.049981
H	-1.603178	2.233535	-0.356720
H	-0.328573	-2.441077	0.700762
C	-0.616822	0.264140	5.112860
C	-0.132221	0.677131	6.342490
C	0.206706	0.156046	3.981308
C	1.554229	0.520701	4.150300
C	2.036691	0.929910	5.381622
C	1.206612	1.009866	6.496614
C	-0.358448	-0.308253	2.725661
H	-1.666870	0.008092	5.004815
H	-0.806566	0.742076	7.192785
H	1.593536	1.333879	7.457165
H	3.084097	1.207708	5.474502
H	2.212107	0.501276	3.288387
C	0.341301	-0.766571	1.679269
H	-1.443623	-0.297382	2.648685
H	1.426241	-0.801938	1.734203

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C15	1.764937
S2	C13	1.764081
N3	C16	1.380206
N3	H20	1.007149
N3	H21	1.030166
N4	H22	1.029999
N4	C10	1.369292
N4	H23	1.006031
O5	C19	1.269428
O6	C9	1.269366
C7	H24	1.102431
C7	C8	1.513360
C7	C18	1.517556
C7	C37	1.497148
C8	C9	1.441024
C8	C10	1.400203
C9	N11	1.361105
C10	N12	1.338989
N11	C13	1.332411
N12	C13	1.348398
N14	C16	1.336891
N14	C15	1.349985
C15	N17	1.332018
C16	C18	1.396530
N17	C19	1.362087
C18	C19	1.435544
C25	C26	1.384698
C25	H32	1.086202
C25	C27	1.403671
C26	C30	1.388143
C26	H33	1.087180
C27	C28	1.406183
C27	C31	1.453142
C28	C29	1.384332
C28	H36	1.084470
C29	H35	1.087593
C29	C30	1.392347
C30	H34	1.085059
C31	H38	1.087956
C31	C37	1.339642
C37	H39	1.086905

Total SCF energy

	Value	Units
Total Energy	-1929.02005444	Eh
Nuclear Repulsion	2602.89058399	Eh
Electronic Energy	-4531.91063843	Eh
One Electron Energy	-7905.58970140	Eh
Two Electron Energy	3373.67906297	Eh
Potential Energy	-3852.14029337	Eh
Kinetic Energy	1923.12023894	Eh
Virial Ratio	2.00306783

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	5.64271	-5.10744	0.53527
y	3.68093	-4.57422	-0.89329
z	24.00519	-22.83166	1.17352
μ [Debye]			3.98797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1929.02005444	Eh
Final Single Point Energy	-1929.08942932
Nuclear Repulsion	2602.89058399	Eh

Report data

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