thiophanate-methyl_CONF21_gas

Title:	thiophanate-methyl_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467379
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H13N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
thiophanate-methyl_CONF21_gas
S	0.310242	-0.570084	1.722206
S	-1.854089	-3.535847	-0.476597
O	3.262319	2.944445	0.271849
O	2.677803	-2.332657	-0.379784
O	1.156080	3.393435	-0.317066
O	1.615114	-0.763421	-1.579131
N	-0.464505	1.357555	0.072121
N	-1.042409	-1.067828	-1.157307
N	1.746992	1.446659	0.833108
N	0.567560	-2.708345	-0.974178
C	-1.783133	0.888948	0.002814
C	-2.106970	-0.323244	-0.632075
C	-2.816497	1.696506	0.462148
C	-3.434269	-0.703977	-0.765873
C	-4.142023	1.315934	0.324800
C	-4.448021	0.109920	-0.282768
C	0.560076	0.837439	0.832500
C	-0.769574	-2.352805	-0.888422
C	1.944954	2.614221	0.223907
C	1.630498	-1.823257	-1.004732
C	3.618669	4.167630	-0.315625
C	3.712559	-1.396117	-0.070487
H	-2.560392	2.626311	0.953864
H	-3.666774	-1.637564	-1.254394
H	-0.276914	2.299043	-0.271745
H	-0.226918	-0.496435	-1.370008
H	-4.929257	1.957415	0.699835
H	-5.478731	-0.201125	-0.394742
H	0.738457	-3.608231	-0.552432
H	3.129681	5.024198	0.156303
H	4.696568	4.265367	-0.181883
H	3.394266	4.206681	-1.384965
H	3.306830	-0.536019	0.465764
H	4.410821	-1.937853	0.562535
H	4.224670	-1.057431	-0.971832

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.683780
S2	C18	1.656913
O3	C19	1.358969
O3	C21	1.402959
O4	C22	1.429508
O4	C20	1.321702
O5	C19	1.233754
O6	C20	1.205580
N7	C17	1.377847
N7	H25	1.019722
N7	C11	1.401134
N8	C18	1.340859
N8	H26	1.018213
N8	C12	1.401272
N9	C17	1.334136
N9	C19	1.331734
N10	H29	1.008400
N10	C20	1.383529
N10	C18	1.386250
C11	C13	1.389597
C11	C12	1.406188
C12	C14	1.387293
C13	C15	1.385900
C13	H23	1.082549
C14	H24	1.079025
C14	C16	1.386907
C15	H27	1.082537
C15	C16	1.384646
C16	H28	1.082428
C21	H30	1.093405
C21	H31	1.090553
C21	H32	1.093330
C22	H33	1.091765
C22	H34	1.087090
C22	H35	1.090591

Total SCF energy

	Value	Units
Total Energy	-1781.63800477	Eh
Nuclear Repulsion	2201.76772237	Eh
Electronic Energy	-3983.40572714	Eh
One Electron Energy	-6847.87212210	Eh
Two Electron Energy	2864.46639496	Eh
Potential Energy	-3558.12287280	Eh
Kinetic Energy	1776.48486803	Eh
Virial Ratio	2.00290075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.11013	-5.92785	0.18227
y	11.17784	-10.88947	0.28837
z	-2.02731	0.66156	-1.36575
μ [Debye]			3.57812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.63800477	Eh
Dispersion correction	-0.02013295	Eh
Final Single Point Energy	-1781.65813772	Eh
Nuclear Repulsion	2201.76772237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License