thifensulfuron_CONF10_gas

Title:	thifensulfuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426151
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_CONF10_gas
S	-1.621095	-1.660585	-0.020635
S	-3.779161	2.010286	0.460504
O	-1.315427	-2.029872	1.339670
O	-2.232900	-2.596013	-0.928895
O	-1.696324	2.389556	2.305779
O	-0.952585	-0.445167	-2.669975
O	-0.321807	0.735505	1.684562
O	3.670243	-0.969986	1.593660
N	-0.167478	-1.139442	-0.647605
N	1.237211	-0.145880	-2.215241
N	3.433519	0.436494	-2.097469
N	2.402744	-0.601843	-0.255983
N	4.667272	0.018950	-0.135054
C	-2.642127	-0.210060	-0.042244
C	-2.482513	0.920614	0.720717
C	-3.807100	-0.185596	-0.839336
C	-4.514519	0.964243	-0.660878
C	-0.047157	-0.581735	-1.890338
C	-1.377133	1.302448	1.611218
C	2.393344	-0.109847	-1.488267
C	4.547571	0.474489	-1.371697
C	3.564709	-0.510229	0.373001
C	5.758907	1.058191	-2.015091
C	-0.705074	2.910462	3.183250
C	2.524532	-1.547748	2.213147
H	-4.090903	-0.979974	-1.510646
H	0.631946	-1.094557	-0.009872
H	-5.435908	1.242578	-1.147314
H	5.493084	1.910419	-2.636837
H	6.490971	1.350009	-1.267358
H	6.218336	0.313009	-2.667282
H	-1.144684	3.793600	3.637078
H	-0.445725	2.191525	3.960070
H	0.200029	3.189224	2.643627
H	1.714245	-0.826944	2.317637
H	2.856930	-1.865703	3.197056
H	2.161153	-2.414939	1.660488
H	1.309258	0.255837	-3.138846

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	1.773977
S1	N9	1.666638
S1	O3	1.442302
S1	O4	1.440232
S2	C15	1.713590
S2	C17	1.700722
O5	C24	1.422630
O5	C19	1.328948
O6	C18	1.202616
O7	C19	1.200215
O8	C25	1.424860
O8	C22	1.308634
N9	C18	1.367443
N9	H27	1.023619
N10	C18	1.394680
N10	C20	1.366175
N10	H38	1.009759
N11	C21	1.330151
N11	C20	1.323473
N12	C20	1.326903
N12	C22	1.324453
N13	C22	1.324309
N13	C21	1.323303
C14	C16	1.411778
C14	C15	1.373321
C15	C19	1.469916
C16	C17	1.361770
C16	H26	1.078071
C17	H28	1.078447
C21	C23	1.490637
C23	H31	1.091661
C23	H29	1.087898
C23	H30	1.086361
C24	H34	1.090006
C24	H33	1.089762
C24	H32	1.085887
C25	H37	1.090640
C25	H35	1.089514
C25	H36	1.086122

Total SCF energy

	Value	Units
Total Energy	-1986.77579894	Eh
Nuclear Repulsion	2718.87171229	Eh
Electronic Energy	-4705.64751123	Eh
One Electron Energy	-8134.64206081	Eh
Two Electron Energy	3428.99454958	Eh
Potential Energy	-3967.42354685	Eh
Kinetic Energy	1980.64774791	Eh
Virial Ratio	2.00309396
Dispersion correction	-0.020433324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21079	-15.05595	0.15484
y	6.39232	-4.41548	1.97684
z	4.89348	-4.37639	0.51710
μ [Debye]			5.20868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77579894	Eh
Final Single Point Energy	-1986.79623226
Nuclear Repulsion	2718.87171229	Eh
Dispersion correction	-0.020433324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License