thiophanate-methyl_CONF15_gas

Title:	thiophanate-methyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396638
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
thiophanate-methyl_CONF15_gas
S	2.121736	-0.729940	2.246583
S	-3.815030	-1.482161	-0.503081
O	2.821685	3.107507	-0.476887
O	-2.569717	3.038568	0.169063
O	1.937532	1.480482	-1.744251
O	-0.713563	1.784706	0.296715
N	1.428239	-0.762678	-0.317197
N	-1.245970	-0.848722	0.030351
N	2.497835	1.137585	0.455260
N	-2.785509	0.854684	-0.032085
C	0.799936	-2.026976	-0.192936
C	-0.594400	-2.082450	-0.052183
C	1.550890	-3.186549	-0.239393
C	-1.212000	-3.326401	0.033830
C	0.931155	-4.421718	-0.157039
C	-0.446202	-4.479767	-0.021026
C	1.999078	-0.127311	0.719086
C	-2.527118	-0.512269	-0.152353
C	2.371481	1.877883	-0.690528
C	-1.911171	1.888358	0.158534
C	2.759573	4.004470	-1.577615
C	-1.794318	4.213579	0.372698
H	2.625198	-3.108506	-0.336113
H	-2.281388	-3.392219	0.147525
H	1.412250	-0.288302	-1.214938
H	-0.622383	-0.064025	0.203553
H	1.519163	-5.328332	-0.194126
H	-0.942971	-5.438169	0.049715
H	2.879134	1.591522	1.271736
H	-3.762229	1.080454	-0.150874
H	1.732736	4.155502	-1.911429
H	3.166268	4.944473	-1.215717
H	3.354120	3.650665	-2.419570
H	-1.279076	4.191949	1.332621
H	-1.060065	4.350650	-0.421196
H	-2.500828	5.038139	0.358330

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	1.646649
S2	C18	1.649975
O3	C19	1.326763
O3	C21	1.421268
O4	C20	1.325435
O4	C22	1.422449
O5	C19	1.206885
O6	C20	1.210001
N7	C11	1.417270
N7	H25	1.015494
N7	C17	1.342919
N8	H26	1.017157
N8	C12	1.397655
N8	C18	1.337132
N9	C19	1.369977
N9	H29	1.009000
N9	C17	1.385036
N10	C20	1.367218
N10	H30	1.009487
N10	C18	1.396349
C11	C13	1.382281
C11	C12	1.402520
C12	C14	1.391489
C13	H23	1.081473
C13	C15	1.384376
C14	H24	1.077427
C14	C16	1.385536
C15	H27	1.081239
C15	C16	1.385273
C16	H28	1.081812
C21	H32	1.086267
C21	H33	1.089749
C21	H31	1.090246
C22	H34	1.089676
C22	H36	1.085938
C22	H35	1.090038

Total SCF energy

	Value	Units
Total Energy	-1782.18958710	Eh
Nuclear Repulsion	2164.17967543	Eh
Electronic Energy	-3946.36926253	Eh
One Electron Energy	-6749.07576510	Eh
Two Electron Energy	2802.70650257	Eh
Potential Energy	-3559.14447692	Eh
Kinetic Energy	1776.95488982	Eh
Virial Ratio	2.00294588
Dispersion correction	-0.018911966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22992	-3.59147	0.63845
y	10.95371	-8.53501	2.41870
z	-4.43546	3.69297	-0.74249
μ [Debye]			6.63259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.1895871	Eh
Final Single Point Energy	-1782.20849907
Nuclear Repulsion	2164.17967543	Eh
Dispersion correction	-0.018911966	Eh

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