thifensulfuron_CONF21_gas

Title:	thifensulfuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426139
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_CONF21_gas
S	-1.645595	-1.683072	-0.030434
S	-3.737219	2.058039	-0.011406
O	-2.222124	-2.691178	0.821163
O	-1.433978	-1.923405	-1.436776
O	-1.743490	2.592560	-1.916468
O	-0.793625	-0.708669	2.663896
O	-0.385848	0.850196	-1.556477
O	3.524619	-0.844794	-1.937171
N	-0.142999	-1.251355	0.549226
N	1.359254	-0.358044	2.085980
N	3.527667	0.290645	1.853551
N	2.389124	-0.647602	0.021458
N	4.623016	0.047235	-0.217143
C	-2.628814	-0.223463	0.195597
C	-2.483566	0.977325	-0.455282
C	-3.748097	-0.260357	1.055386
C	-4.436729	0.914288	1.035252
C	0.057934	-0.781554	1.817629
C	-1.418908	1.429298	-1.362096
C	2.458124	-0.241095	1.282476
C	4.584385	0.410595	1.054840
C	3.498906	-0.477010	-0.681569
C	5.826916	0.980212	1.649910
C	-0.784206	3.184833	-2.784327
C	2.351283	-1.412927	-2.512610
H	-4.014296	-1.114759	1.656885
H	0.611827	-1.147863	-0.134722
H	-5.323726	1.157654	1.598518
H	6.369544	0.193564	2.177974
H	6.479041	1.376845	0.876614
H	5.588459	1.753003	2.377286
H	-0.582376	2.549542	-3.646060
H	-1.222666	4.120426	-3.117209
H	0.153511	3.385047	-2.266316
H	2.066456	-2.339580	-2.012415
H	2.611122	-1.630619	-3.544521
H	1.510599	-0.720199	-2.486591
H	1.491200	-0.019683	3.028186

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	1.774336
S1	N9	1.667387
S1	O4	1.442338
S1	O3	1.440098
S2	C15	1.713655
S2	C17	1.700874
O5	C24	1.422741
O5	C19	1.328857
O6	C18	1.202760
O7	C19	1.200148
O8	C25	1.424999
O8	C22	1.308611
N9	C18	1.367455
N9	H27	1.023845
N10	C18	1.394563
N10	C20	1.366313
N10	H38	1.009777
N11	C21	1.330030
N11	C20	1.323932
N12	C20	1.326716
N12	C22	1.324751
N13	C22	1.324442
N13	C21	1.323429
C14	C16	1.411876
C14	C15	1.373547
C15	C19	1.469724
C16	C17	1.361767
C16	H26	1.078270
C17	H28	1.078545
C21	C23	1.490790
C23	H29	1.091839
C23	H31	1.087724
C23	H30	1.086541
C24	H34	1.089832
C24	H32	1.089456
C24	H33	1.085538
C25	H35	1.090875
C25	H37	1.089632
C25	H36	1.086161

Total SCF energy

	Value	Units
Total Energy	-1986.77572145	Eh
Nuclear Repulsion	2724.70872495	Eh
Electronic Energy	-4711.48444641	Eh
One Electron Energy	-8146.30194619	Eh
Two Electron Energy	3434.81749978	Eh
Potential Energy	-3967.41989749	Eh
Kinetic Energy	1980.64417604	Eh
Virial Ratio	2.00309573
Dispersion correction	-0.020574305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98999	-14.82263	0.16736
y	6.93240	-4.90528	2.02712
z	-5.27306	4.93837	-0.33469
μ [Debye]			5.23958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572145	Eh
Final Single Point Energy	-1986.79629576
Nuclear Repulsion	2724.70872495	Eh
Dispersion correction	-0.020574305	Eh

Report data

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