thiophanate_CONF96_gas

Title:	thiophanate_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396556
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_CONF96_gas
S	0.158442	-0.833542	-2.628438
S	0.182170	-0.410052	2.381808
O	3.328694	2.230837	-0.824108
O	-3.222701	2.316405	0.471741
O	3.350354	0.353494	0.413255
O	-3.214613	0.330507	-0.577472
N	1.502353	-1.433308	-0.410524
N	-1.250443	-1.295859	0.316517
N	1.994051	0.582068	-1.420567
N	-1.713356	0.830456	1.082529
C	0.755699	-2.603187	-0.169230
C	-0.575862	-2.531126	0.237088
C	1.373547	-3.837687	-0.279071
C	-1.277151	-3.697106	0.496915
C	0.671130	-5.001317	-0.007197
C	-0.657941	-4.931160	0.374446
C	1.256682	-0.591402	-1.415632
C	-0.965446	-0.332086	1.192898
C	2.935812	1.002815	-0.515183
C	-2.766732	1.093166	0.242789
C	4.258861	2.862666	0.064652
C	-4.334068	2.754125	-0.320954
C	3.579438	3.414668	1.298631
C	-4.661667	4.166468	0.096159
H	2.406909	-3.878908	-0.596329
H	-2.310959	-3.629172	0.808533
H	2.164403	-1.143904	0.304975
H	-1.955050	-1.103202	-0.390174
H	1.161305	-5.960493	-0.103590
H	-1.213668	-5.834683	0.585108
H	1.759109	1.197470	-2.184591
H	-1.454945	1.534936	1.756623
H	4.696203	3.664042	-0.529130
H	5.054526	2.166378	0.332006
H	-5.184864	2.088746	-0.160697
H	-4.073130	2.705400	-1.379878
H	3.156281	2.624708	1.916834
H	4.311622	3.952218	1.901988
H	2.788303	4.116001	1.034620
H	-3.822751	4.840151	-0.074271
H	-5.505094	4.529185	-0.490448
H	-4.939475	4.220667	1.148218

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	1.653983
S2	C18	1.654270
O3	C19	1.325831
O3	C21	1.433287
O4	C20	1.325383
O4	C22	1.433562
O5	C19	1.206424
O6	C20	1.206265
N7	C11	1.408663
N7	C17	1.333942
N7	H27	1.016860
N8	C12	1.409700
N8	H28	1.016366
N8	C18	1.333464
N9	C19	1.372466
N9	C17	1.385918
N9	H31	1.008786
N10	C20	1.372509
N10	H32	1.008698
N10	C18	1.386742
C11	C13	1.384843
C11	C12	1.394038
C12	C14	1.385217
C13	H25	1.081753
C13	C15	1.386124
C14	C16	1.386113
C14	H26	1.081887
C15	H29	1.081472
C15	C16	1.384559
C16	H30	1.081464
C21	H34	1.090586
C21	H33	1.089059
C21	C23	1.512953
C22	C24	1.508647
C22	H36	1.091688
C22	H35	1.091909
C23	H38	1.090455
C23	H39	1.089708
C23	H37	1.088703
C24	H42	1.089469
C24	H41	1.089514
C24	H40	1.089346

Total SCF energy

	Value	Units
Total Energy	-1860.83481025	Eh
Nuclear Repulsion	2468.87033370	Eh
Electronic Energy	-4329.70514395	Eh
One Electron Energy	-7462.92874452	Eh
Two Electron Energy	3133.22360058	Eh
Potential Energy	-3716.03648847	Eh
Kinetic Energy	1855.20167822	Eh
Virial Ratio	2.00303640
Dispersion correction	-0.021687806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43735	3.20469	-0.23265
y	17.81498	-16.34725	1.46774
z	3.76225	-3.59841	0.16385
μ [Debye]			3.80016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83481025	Eh
Final Single Point Energy	-1860.85649806
Nuclear Repulsion	2468.8703337	Eh
Dispersion correction	-0.021687806	Eh

Report data

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