thiophanate_CONF53_gas

Title:	thiophanate_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396568
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_CONF53_gas
S	0.709130	-0.659544	2.400962
S	-3.303565	-1.914002	1.066688
O	2.799359	2.782635	-0.102463
O	-2.239691	2.631961	0.273003
O	2.818950	0.894164	-1.322787
O	-0.641109	1.365365	-0.667460
N	1.615260	-1.152138	-0.050419
N	-1.108952	-1.268068	-0.339207
N	2.090848	0.924582	0.848666
N	-2.505528	0.444262	0.301255
C	0.974274	-2.411746	-0.124041
C	-0.417153	-2.481732	-0.267601
C	1.734249	-3.568571	-0.120648
C	-1.026263	-3.723291	-0.386371
C	1.121926	-4.805249	-0.242584
C	-0.255878	-4.875379	-0.368759
C	1.500991	-0.320792	0.997429
C	-2.233338	-0.923211	0.303642
C	2.586675	1.488671	-0.297328
C	-1.695894	1.477887	-0.081501
C	3.301259	3.540620	-1.209692
C	-1.531758	3.831321	-0.061785
C	2.206104	3.925398	-2.180526
C	-1.766548	4.256079	-1.494476
H	2.806993	-3.491746	-0.001796
H	-2.097242	-3.784456	-0.499047
H	2.166741	-0.837041	-0.842199
H	-0.565342	-0.488174	-0.698570
H	1.718373	-5.707175	-0.232512
H	-0.743199	-5.836183	-0.465460
H	1.952431	1.524123	1.648117
H	-3.356671	0.674199	0.792646
H	4.094856	2.987897	-1.714283
H	3.743590	4.424835	-0.753069
H	-0.466573	3.707432	0.142210
H	-1.923527	4.574670	0.630730
H	1.420140	4.497083	-1.686998
H	2.626148	4.552227	-2.967596
H	1.757389	3.052892	-2.651538
H	-1.290134	5.221929	-1.666922
H	-1.342551	3.546063	-2.202380
H	-2.829384	4.370197	-1.705542

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	1.646725
S2	C18	1.645993
O3	C19	1.325726
O3	C21	1.432620
O4	C20	1.324113
O4	C22	1.432381
O5	C19	1.207873
O6	C20	1.211850
N7	C17	1.342453
N7	C11	1.415237
N7	H27	1.015053
N8	C18	1.340308
N8	C12	1.398819
N8	H28	1.016311
N9	C19	1.370162
N9	C17	1.386008
N9	H31	1.008826
N10	H32	1.009347
N10	C18	1.394301
N10	C20	1.367622
C11	C13	1.384131
C11	C12	1.400563
C12	C14	1.388017
C13	H25	1.082039
C13	C15	1.385345
C14	H26	1.078626
C14	C16	1.386041
C15	H29	1.081351
C15	C16	1.385346
C16	H30	1.081655
C21	H34	1.089035
C21	H33	1.090830
C21	C23	1.513254
C22	H35	1.091596
C22	H36	1.088865
C22	C24	1.512663
C23	H37	1.090015
C23	H38	1.090335
C23	H39	1.088331
C24	H41	1.088588
C24	H42	1.089583
C24	H40	1.090676

Total SCF energy

	Value	Units
Total Energy	-1860.83266349	Eh
Nuclear Repulsion	2529.72492682	Eh
Electronic Energy	-4390.55759030	Eh
One Electron Energy	-7584.11610501	Eh
Two Electron Energy	3193.55851471	Eh
Potential Energy	-3716.01584360	Eh
Kinetic Energy	1855.18318011	Eh
Virial Ratio	2.00304524
Dispersion correction	-0.024656590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23330	-5.13516	1.09814
y	22.04252	-19.71092	2.33160
z	-14.59102	13.14667	-1.44435
μ [Debye]			7.50945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83266349	Eh
Final Single Point Energy	-1860.85732008
Nuclear Repulsion	2529.72492682	Eh
Dispersion correction	-0.024656590	Eh

Report data

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