/Principal_dataset/3g 3g-f-anion

Title:	/Principal_dataset/3g 3g-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328769
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H9ClN6O2S2
Calculation type:	Single point Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3g 3g-f-anion
S	4.211804	-2.495022	-3.655639
S	-5.766979	0.789401	-0.707616
H	1.515301	0.391546	5.152460
N	0.148510	-3.777423	-1.097219
N	-0.902759	1.588641	-0.032379
O	1.559693	0.780736	-1.052481
O	-2.451816	-2.898230	-0.454749
C	-0.213415	-1.311489	0.262162
C	1.868470	0.405950	3.014799
C	1.425258	-0.020057	1.772221
C	1.178787	0.059586	4.170690
C	0.270148	-0.797007	1.608935
C	0.039695	-0.721824	4.052284
C	-0.392931	-1.136001	2.797252
C	-1.574752	-0.732252	-0.105143
C	-2.652765	-1.646408	-0.382142
C	-1.886242	0.620080	-0.178107
N	-3.912743	-1.147541	-0.565042
N	-3.128806	1.086388	-0.386890
C	-4.103190	0.169265	-0.532524
N	1.988007	-3.044386	-2.272753
C	2.844219	-2.060191	-2.599094
C	1.024028	-2.733774	-1.393188
N	2.715844	-0.794781	-2.210942
C	0.867837	-1.477327	-0.805155
C	1.714378	-0.450844	-1.347371
H	0.246013	-4.488068	-1.808040
H	-0.827749	-3.487912	-0.932448
H	0.009562	1.318992	-0.437073
H	-1.255342	2.466545	-0.386594
H	-0.496953	-2.341409	0.506968
H	2.764147	1.022417	3.074311
H	1.940527	0.287318	0.866259
H	-0.527673	-1.027433	4.927089
Cl	-1.808873	-2.144028	2.765630

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	1.782036
S2	C20	1.784214
H3	C11	1.089638
N4	C23	1.394035
N4	H27	1.009846
N4	H28	1.031527
N5	H30	1.010197
N5	C17	1.388015
N5	H29	1.033836
O6	C26	1.275804
O7	C16	1.269925
C8	H31	1.095928
C8	C15	1.524358
C8	C12	1.520632
C8	C25	1.528324
C9	H32	1.088949
C9	C11	1.389861
C9	C10	1.386333
C10	H33	1.086623
C10	C12	1.401639
C11	C13	1.386417
C12	C14	1.402387
C13	H34	1.086548
C13	C14	1.390616
C14	Cl35	1.738393
C15	C17	1.389659
C15	C16	1.440320
C16	N18	1.367430
C17	N19	1.343502
N18	C20	1.330904
N19	C20	1.346012
N21	C23	1.341406
N21	C22	1.344707
C22	N24	1.329814
C23	C25	1.396008
N24	C26	1.366375
C25	C26	1.436766

Total SCF energy

	Value	Units
Total Energy	-2311.13914964	Eh
Nuclear Repulsion	2747.79738972	Eh
Electronic Energy	-5058.93653936	Eh
One Electron Energy	-8733.67940188	Eh
Two Electron Energy	3674.74286252	Eh
Potential Energy	-4615.94407048	Eh
Kinetic Energy	2304.80492084	Eh
Virial Ratio	2.00274827

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	8.46787	-7.70897	0.75889
y	4.35026	-4.86519	-0.51493
z	7.03973	-0.95521	6.08452
μ [Debye]			15.64032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2311.13914964	Eh
Final Single Point Energy	-2311.20221519
Nuclear Repulsion	2747.79738972	Eh
Zero point vibrational energy	0.23183452	Eh


Total enthalpy	-2310.94811337	Eh
Final Gibbs free energy	-2311.01837038	Eh

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