thifensulfuron_CONF49_gas

Title:	thifensulfuron_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426110
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF49_gas
S	-1.704817	-0.423622	-1.890205
S	-3.718850	1.451055	1.394906
O	-2.395396	-1.555092	-2.452737
O	-1.327471	0.704373	-2.702891
O	-1.522259	3.172789	1.079171
O	-1.191353	-2.594345	0.097214
O	-0.229278	1.911904	-0.244173
O	5.276552	-1.435478	1.727184
N	-0.283943	-0.933724	-1.177259
N	1.002602	-2.140471	0.345996
N	2.234704	-0.387992	-0.549360
N	3.141999	-1.838409	1.062969
N	4.418088	-0.034663	0.228607
C	-2.684537	0.128270	-0.516884
C	-2.443018	1.225479	0.272837
C	-3.894110	-0.529720	-0.204683
C	-4.553220	0.086398	0.815426
C	-0.248834	-1.927307	-0.239168
C	-1.273180	2.116440	0.310293
C	2.160578	-1.422971	0.268618
C	3.385407	0.286827	-0.522377
C	4.240297	-1.110986	0.990710
C	3.481125	1.476256	-1.412663
C	-0.462965	4.105008	1.256673
C	5.175800	-2.567320	2.577867
H	-4.242310	-1.414732	-0.712650
H	0.540994	-0.329250	-1.277976
H	-5.493553	-0.207982	1.254046
H	3.472286	1.159120	-2.456614
H	2.611376	2.117248	-1.270627
H	4.393883	2.032334	-1.221149
H	0.412014	3.635627	1.706839
H	-0.171458	4.559668	0.310065
H	-0.848652	4.870138	1.923955
H	4.386557	-2.444664	3.319990
H	6.137097	-2.643103	3.078219
H	4.984732	-3.480449	2.013827
H	1.012213	-2.897861	1.013134

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	C14	1.774950
S1	N9	1.669545
S1	O4	1.440563
S1	O3	1.439988
S2	C15	1.713963
S2	C17	1.701252
O5	C24	1.422197
O5	C19	1.330070
O6	C18	1.202678
O7	C19	1.199583
O8	C25	1.419464
O8	C22	1.312065
N9	C18	1.366914
N9	H27	1.027645
N10	C18	1.397837
N10	C20	1.364442
N10	H38	1.009359
N11	C21	1.334251
N11	C20	1.321274
N12	C20	1.329199
N12	C22	1.319327
N13	C22	1.330745
N13	C21	1.316724
C14	C16	1.411909
C14	C15	1.373266
C15	C19	1.470964
C16	C17	1.361855
C16	H26	1.078202
C17	H28	1.078551
C21	C23	1.488796
C23	H29	1.091094
C23	H30	1.089729
C23	H31	1.085830
C24	H32	1.090209
C24	H33	1.089843
C24	H34	1.086022
C25	H35	1.090273
C25	H37	1.090162
C25	H36	1.086364

Total SCF energy

	Value	Units
Total Energy	-1986.77488108	Eh
Nuclear Repulsion	2694.46404322	Eh
Electronic Energy	-4681.23892430	Eh
One Electron Energy	-8086.10803387	Eh
Two Electron Energy	3404.86910957	Eh
Potential Energy	-3967.42503680	Eh
Kinetic Energy	1980.65015572	Eh
Virial Ratio	2.00309228
Dispersion correction	-0.019617935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22784	-15.62404	0.60380
y	4.94512	-4.23020	0.71492
z	7.37678	-5.12714	2.24964
μ [Debye]			6.19311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77488108	Eh
Final Single Point Energy	-1986.79449902
Nuclear Repulsion	2694.46404322	Eh
Dispersion correction	-0.019617935	Eh

Report data

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