thiophanate_CONF127_gas

Title:	thiophanate_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396603
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_CONF127_gas
S	0.751683	-0.633994	2.409274
S	-3.421126	-1.945072	0.757816
O	2.830454	2.769476	-0.161723
O	-2.337727	2.596209	-0.031623
O	2.798196	0.870861	-1.365410
O	-0.616675	1.343370	-0.740042
N	1.634081	-1.158540	-0.042613
N	-1.074794	-1.297183	-0.385535
N	2.123436	0.928261	0.822952
N	-2.554049	0.405840	0.059089
C	1.001764	-2.424497	-0.084111
C	-0.385661	-2.506968	-0.262829
C	1.767582	-3.574418	-0.013789
C	-0.981915	-3.757483	-0.360089
C	1.167598	-4.819681	-0.107614
C	-0.204372	-4.902074	-0.277416
C	1.532031	-0.313106	0.995173
C	-2.270891	-0.958436	0.112275
C	2.598572	1.476944	-0.339868
C	-1.730729	1.445533	-0.275279
C	3.253048	3.524869	-1.303305
C	-1.617357	3.793878	-0.344678
C	2.081800	3.928066	-2.172408
C	-2.469939	4.963596	0.081426
H	2.835592	-3.483752	0.133698
H	-2.047674	-3.834042	-0.504199
H	2.168520	-0.850640	-0.849128
H	-0.503948	-0.514918	-0.694360
H	1.768311	-5.716498	-0.044153
H	-0.683972	-5.868421	-0.356088
H	1.995476	1.539396	1.615265
H	-3.462289	0.630495	0.437866
H	3.991689	2.962690	-1.875954
H	3.745744	4.400530	-0.883303
H	-1.408844	3.827543	-1.416563
H	-0.658264	3.795205	0.177697
H	1.577011	3.062251	-2.597495
H	1.355049	4.512350	-1.608133
H	2.438415	4.547027	-2.996130
H	-2.663592	4.948291	1.153236
H	-1.950570	5.892927	-0.150770
H	-3.425436	4.976187	-0.441670

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	1.646692
S2	C18	1.647184
O3	C19	1.325196
O3	C21	1.432625
O4	C22	1.432253
O4	C20	1.323582
O5	C19	1.207859
O6	C20	1.211428
N7	C17	1.342450
N7	C11	1.415696
N7	H27	1.015329
N8	H28	1.016453
N8	C18	1.339109
N8	C12	1.397691
N9	C19	1.370751
N9	C17	1.385789
N9	H31	1.008771
N10	H32	1.009377
N10	C18	1.394366
N10	C20	1.367706
C11	C13	1.383380
C11	C12	1.401317
C12	C14	1.388800
C13	H25	1.081951
C13	C15	1.385447
C14	C16	1.386181
C14	H26	1.078180
C15	H29	1.081279
C15	C16	1.384891
C16	H30	1.081680
C21	H34	1.089006
C21	H33	1.090671
C21	C23	1.513185
C22	H35	1.092496
C22	H36	1.092125
C22	C24	1.508874
C23	H38	1.089936
C23	H39	1.090323
C23	H37	1.088644
C24	H41	1.089640
C24	H40	1.089272
C24	H42	1.089386

Total SCF energy

	Value	Units
Total Energy	-1860.83370352	Eh
Nuclear Repulsion	2507.94580906	Eh
Electronic Energy	-4368.77951258	Eh
One Electron Energy	-7540.51383266	Eh
Two Electron Energy	3171.73432007	Eh
Potential Energy	-3716.01532384	Eh
Kinetic Energy	1855.18162032	Eh
Virial Ratio	2.00304665
Dispersion correction	-0.023657973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46181	-3.44275	1.01906
y	23.54674	-21.15781	2.38893
z	-10.70786	9.35576	-1.35210
μ [Debye]			7.44258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83370352	Eh
Final Single Point Energy	-1860.85736149
Nuclear Repulsion	2507.94580906	Eh
Dispersion correction	-0.023657973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License