/Principal_dataset/3f 3f-f-anion

Title:	/Principal_dataset/3f 3f-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328773
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H12N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3f 3f-f-anion
S	3.949965	-2.937044	-3.555596
S	-5.550309	1.584430	-0.766909
H	1.782478	0.678817	5.159296
N	-0.155097	-3.665549	-0.841403
N	-0.616660	1.848226	-0.153347
O	1.766401	0.734749	-1.046397
O	-2.709151	-2.453425	-0.241619
C	-0.264319	-1.098663	0.382652
C	1.850454	0.829620	2.985990
C	1.320310	0.381091	1.776723
C	1.370341	0.337197	4.199977
C	0.284763	-0.570935	1.707376
C	0.353106	-0.613229	4.166562
C	-0.180857	-1.067982	2.950970
C	-1.556425	-0.385187	-0.035422
C	-2.741880	-1.172942	-0.285886
C	-1.707633	0.996563	-0.229370
N	-3.931228	-0.547457	-0.511849
N	-2.887499	1.588915	-0.482101
C	-3.982252	0.793473	-0.565686
N	1.713062	-3.179821	-2.102041
C	2.673218	-2.311409	-2.504226
C	0.809862	-2.726488	-1.219610
N	2.684590	-1.017621	-2.155754
C	0.799903	-1.426066	-0.681984
C	1.750338	-0.525236	-1.293083
H	-0.141940	-4.405793	-1.536030
H	-1.102800	-3.274203	-0.679301
H	0.272486	1.449724	-0.526782
H	-0.877845	2.735709	-0.571470
H	-0.652424	-2.086887	0.667705
H	2.660915	1.569168	2.972209
H	1.713034	0.734910	0.810534
H	-0.053324	-1.055899	5.082660
O	-1.102665	-2.068142	3.069383
C	-2.450046	-1.790867	2.717702
H	-2.724213	-2.325196	1.788643
H	-2.606315	-0.716901	2.535667
H	-3.092971	-2.112190	3.564080

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	C22	1.768299
S2	C20	1.767740
H3	C11	1.098569
N4	H27	1.015205
N4	C23	1.398579
N4	H28	1.038061
N5	C17	1.386121
N5	H30	1.015219
N5	H29	1.043474
O6	C26	1.284007
O7	C16	1.281666
C8	H31	1.099303
C8	C15	1.534070
C8	C12	1.528032
C8	C25	1.540523
C9	C10	1.394474
C9	H32	1.097255
C9	C11	1.395261
C10	C12	1.408375
C10	H33	1.101336
C11	C13	1.392549
C12	C14	1.417880
C13	H34	1.095617
C13	C14	1.403418
C14	O35	1.365310
C15	C17	1.403465
C15	C16	1.445197
C16	N18	1.362659
C17	N19	1.344187
N18	C20	1.342980
N19	C20	1.355802
N21	C22	1.355652
N21	C23	1.341628
C22	N24	1.339944
C23	C25	1.407209
N24	C26	1.363624
C25	C26	1.445082
O35	C36	1.419858
C36	H39	1.110386
C36	H37	1.106267
C36	H38	1.100436

Total SCF energy

	Value	Units
Total Energy	-1964.31096956	Eh
Nuclear Repulsion	2812.85440858	Eh
Electronic Energy	-4777.16537814	Eh
One Electron Energy	-8389.08644870	Eh
Two Electron Energy	3611.92107056	Eh
Potential Energy	-3919.43041558	Eh
Kinetic Energy	1955.11944603	Eh
Virial Ratio	2.00470126

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19786	0.94423	0.74637
y	0.33272	-0.23040	0.10232
z	18.45014	-12.06137	6.38876
μ [Debye]			16.35146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1964.31096956	Eh
Final Single Point Energy	-1964.55039103
Nuclear Repulsion	2812.85440858	Eh

Report data

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