thiophanate_CONF197_gas

Title:	thiophanate_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396577
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF197_gas
S	-0.028623	-0.449956	-2.545483
S	0.268911	-0.570225	2.541520
O	3.421667	2.406285	-0.935850
O	-2.928753	2.521693	0.849558
O	3.442292	0.504747	0.264726
O	-3.036583	0.637481	-0.373817
N	1.477764	-1.198133	-0.481096
N	-1.214681	-1.202821	0.425289
N	1.920713	0.867241	-1.411668
N	-1.586802	0.862414	1.388890
C	0.779327	-2.407639	-0.288965
C	-0.524173	-2.411985	0.204378
C	1.427248	-3.607587	-0.528387
C	-1.170997	-3.615945	0.424603
C	0.779884	-4.811280	-0.296014
C	-0.522086	-4.815474	0.174869
C	1.165492	-0.295130	-1.411595
C	-0.887367	-0.333407	1.382670
C	2.979282	1.201439	-0.604745
C	-2.568209	1.286801	0.528239
C	4.510154	2.942868	-0.173525
C	-3.896876	3.165022	0.011909
C	4.047232	3.544797	1.134650
C	-3.270688	3.734258	-1.242108
H	2.439578	-3.590885	-0.909525
H	-2.182380	-3.605667	0.808165
H	2.199073	-0.961048	0.194712
H	-1.896500	-0.916300	-0.272378
H	1.292951	-5.743236	-0.490597
H	-1.033128	-5.751029	0.356996
H	1.645170	1.521662	-2.128269
H	-1.298134	1.489422	2.124563
H	4.940525	3.705490	-0.820958
H	5.265826	2.174283	-0.006158
H	-4.307713	3.957944	0.635204
H	-4.703645	2.472315	-0.231036
H	3.292954	4.314332	0.972169
H	3.641220	2.790505	1.806410
H	4.895816	4.012353	1.634794
H	-4.026483	4.283491	-1.804374
H	-2.465711	4.428560	-1.002467
H	-2.879333	2.951933	-1.890528

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.653960
S2	C18	1.654084
O3	C19	1.325515
O3	C21	1.433131
O4	C22	1.432756
O4	C20	1.325970
O5	C19	1.206540
O6	C20	1.206108
N7	H27	1.016471
N7	C11	1.409835
N7	C17	1.333700
N8	C18	1.334014
N8	C12	1.409851
N8	H28	1.016716
N9	C19	1.372363
N9	C17	1.386169
N9	H31	1.008815
N10	C20	1.372583
N10	H32	1.008803
N10	C18	1.385365
C11	C13	1.384558
C11	C12	1.393743
C12	C14	1.384341
C13	H25	1.081830
C13	C15	1.386346
C14	H26	1.081721
C14	C16	1.386478
C15	H29	1.081500
C15	C16	1.384512
C16	H30	1.081479
C21	H34	1.090768
C21	H33	1.089028
C21	C23	1.512593
C22	H35	1.089040
C22	C24	1.512845
C22	H36	1.090753
C23	H39	1.090343
C23	H37	1.089734
C23	H38	1.088606
C24	H41	1.089711
C24	H42	1.088871
C24	H40	1.090425

Total SCF energy

	Value	Units
Total Energy	-1860.83478327	Eh
Nuclear Repulsion	2483.77422376	Eh
Electronic Energy	-4344.60900702	Eh
One Electron Energy	-7492.72474393	Eh
Two Electron Energy	3148.11573691	Eh
Potential Energy	-3716.03867012	Eh
Kinetic Energy	1855.20388685	Eh
Virial Ratio	2.00303519
Dispersion correction	-0.022092195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35855	-1.22564	0.13292
y	16.76968	-15.30774	1.46194
z	-0.34235	0.27959	-0.06276
μ [Debye]			3.73468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83478327	Eh
Final Single Point Energy	-1860.85687546
Nuclear Repulsion	2483.77422376	Eh
Dispersion correction	-0.022092195	Eh

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