thiophanate_CONF56_gas

Title:	thiophanate_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396567
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_CONF56_gas
S	0.148067	-0.795942	-2.421457
S	-3.480457	-2.058104	-0.151605
O	3.090636	2.659055	-0.985145
O	-2.588919	2.581725	0.134093
O	3.258091	0.924661	0.436332
O	-0.704597	1.479517	0.673236
N	1.563945	-1.077236	-0.187510
N	-1.058686	-1.202670	0.642104
N	1.902123	0.855606	-1.409529
N	-2.669305	0.384739	0.217486
C	0.983288	-2.328515	0.127382
C	-0.347892	-2.403177	0.554663
C	1.765775	-3.469863	0.078046
C	-0.872600	-3.636312	0.920422
C	1.236254	-4.697183	0.440277
C	-0.082652	-4.772818	0.857229
C	1.246193	-0.357888	-1.275402
C	-2.320088	-0.962518	0.257473
C	2.794833	1.442418	-0.552668
C	-1.876042	1.489065	0.366733
C	3.987062	3.446202	-0.192185
C	-1.945310	3.848854	0.304795
C	3.290092	4.092347	0.985057
C	-1.905950	4.279018	1.754761
H	2.789350	-3.389644	-0.263771
H	-1.894841	-3.702694	1.257057
H	2.308112	-0.723746	0.405824
H	-0.486576	-0.373946	0.781623
H	1.849183	-5.586675	0.391657
H	-0.506490	-5.725085	1.146225
H	1.605154	1.380228	-2.218411
H	-3.628731	0.531144	-0.059723
H	4.362553	4.200756	-0.881707
H	4.831159	2.838426	0.136375
H	-2.547945	4.537062	-0.286011
H	-0.942977	3.822256	-0.125123
H	3.988243	4.756062	1.495692
H	2.438394	4.690734	0.662533
H	2.945688	3.353806	1.706459
H	-1.499493	5.288615	1.820776
H	-2.904553	4.294918	2.190508
H	-1.272487	3.626557	2.353292

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	1.646576
S2	C18	1.647456
O3	C21	1.432468
O3	C19	1.324667
O4	C22	1.431429
O4	C20	1.325225
O5	C19	1.208636
O6	C20	1.210916
N7	C11	1.414927
N7	C17	1.342362
N7	H27	1.015276
N8	H28	1.016641
N8	C18	1.340429
N8	C12	1.397888
N9	H31	1.008816
N9	C17	1.385930
N9	C19	1.369485
N10	H32	1.009345
N10	C18	1.392355
N10	C20	1.367873
C11	C13	1.384700
C11	C12	1.400066
C12	C14	1.389144
C13	H25	1.082118
C13	C15	1.384889
C14	H26	1.078289
C14	C16	1.385517
C15	H29	1.081315
C15	C16	1.385310
C16	H30	1.081651
C21	H34	1.090799
C21	H33	1.088938
C21	C23	1.513000
C22	H36	1.090967
C22	H35	1.088968
C22	C24	1.512941
C23	H37	1.090266
C23	H38	1.089715
C23	H39	1.088337
C24	H40	1.090345
C24	H41	1.089650
C24	H42	1.088678

Total SCF energy

	Value	Units
Total Energy	-1860.83388853	Eh
Nuclear Repulsion	2489.44944114	Eh
Electronic Energy	-4350.28332966	Eh
One Electron Energy	-7503.69788944	Eh
Two Electron Energy	3153.41455978	Eh
Potential Energy	-3716.01513495	Eh
Kinetic Energy	1855.18124642	Eh
Virial Ratio	2.00304695
Dispersion correction	-0.022466081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89012	-8.44422	1.44590
y	22.90820	-20.43725	2.47095
z	10.96551	-10.01638	0.94914
μ [Debye]			7.66641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83388853	Eh
Final Single Point Energy	-1860.85635461
Nuclear Repulsion	2489.44944114	Eh
Dispersion correction	-0.022466081	Eh

Report data

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