thiophanate-methyl_CONF14_gas

Title:	thiophanate-methyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396639
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_CONF14_gas
S	3.187165	-1.194716	1.768329
S	-3.187134	-1.196084	-1.768043
O	2.887624	3.047404	-0.347647
O	-2.888698	3.046266	0.347622
O	1.241753	1.742302	-1.139236
O	-1.242317	1.741745	1.139105
N	1.346391	-0.761322	-0.127594
N	-1.346191	-0.761933	0.127558
N	2.793739	0.964449	0.362195
N	-2.794261	0.963276	-0.362050
C	0.698222	-2.007372	-0.034159
C	-0.697481	-2.007689	0.034036
C	1.389969	-3.210668	-0.066252
C	-1.388677	-3.211306	0.066051
C	0.694048	-4.405161	-0.032248
C	-0.692204	-4.405476	0.031965
C	2.380989	-0.339399	0.612522
C	-2.381079	-0.340437	-0.612395
C	2.213816	1.909420	-0.441539
C	-2.214520	1.908503	0.441515
C	2.414229	4.135503	-1.131579
C	-2.415541	4.134581	1.131396
H	2.467989	-3.204408	-0.121832
H	-2.466698	-3.205553	0.121639
H	0.937679	-0.080071	-0.762266
H	-0.937657	-0.080493	0.762143
H	1.238013	-5.339398	-0.061121
H	-1.235746	-5.339963	0.060775
H	3.587760	1.241387	0.920215
H	-3.588466	1.239907	-0.919959
H	3.085198	4.963105	-0.921146
H	2.442626	3.905155	-2.196219
H	1.396510	4.412826	-0.857384
H	-2.443526	3.904250	2.196050
H	-1.398021	4.412328	0.856894
H	-3.086919	4.961895	0.921138

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	1.648447
S2	C18	1.648447
O3	C19	1.325836
O3	C21	1.422186
O4	C20	1.325834
O4	C22	1.422185
O5	C19	1.208146
O6	C20	1.208147
N7	H25	1.016837
N7	C17	1.340218
N7	C11	1.407655
N8	H26	1.016838
N8	C12	1.407650
N8	C18	1.340217
N9	C19	1.369405
N9	H29	1.009233
N9	C17	1.390340
N10	C20	1.369405
N10	H30	1.009232
N10	C18	1.390345
C11	C13	1.388332
C11	C12	1.397368
C12	C14	1.388334
C13	C15	1.382851
C13	H23	1.079470
C14	H24	1.079469
C14	C16	1.382852
C15	H27	1.081448
C15	C16	1.387738
C16	H28	1.081450
C21	H33	1.089882
C21	H32	1.089644
C21	H31	1.086005
C22	H36	1.086004
C22	H34	1.089644
C22	H35	1.089882

Total SCF energy

	Value	Units
Total Energy	-1782.18966995	Eh
Nuclear Repulsion	2143.11025786	Eh
Electronic Energy	-3925.29992781	Eh
One Electron Energy	-6706.91363184	Eh
Two Electron Energy	2781.61370403	Eh
Potential Energy	-3559.14553134	Eh
Kinetic Energy	1776.95586139	Eh
Virial Ratio	2.00294538
Dispersion correction	-0.018013946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00083	0.00057	-0.00026
y	11.27604	-8.81004	2.46600
z	-0.00097	0.00082	-0.00016
μ [Debye]			6.26808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.18966995	Eh
Final Single Point Energy	-1782.2076839
Nuclear Repulsion	2143.11025786	Eh
Dispersion correction	-0.018013946	Eh

Report data

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