sulfometuron_CONF190_gas

Title:	sulfometuron_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426299
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF190_gas
S	-1.329426	-0.294326	-1.589446
O	-1.196241	-1.731609	-1.482704
O	-1.571900	0.335864	-2.862346
O	-0.877888	-1.355271	1.324952
O	-0.413012	2.506047	-1.039131
O	-2.679885	-2.657884	1.573167
N	0.102094	0.289742	-0.953201
N	1.639793	1.914716	-0.321131
N	3.800514	1.780424	0.357057
N	2.586570	-0.202666	-0.080537
C	-2.603116	0.252457	-0.468372
C	-2.935511	-0.471256	0.677530
C	-3.359555	1.345156	-0.863203
C	-4.057523	-0.090570	1.401989
C	-4.452420	1.733933	-0.105288
C	-4.806306	1.011210	1.021025
C	0.368423	1.620729	-0.801209
C	-2.168980	-1.637467	1.210216
C	2.711287	1.116272	-0.005883
C	4.869751	1.060191	0.660249
C	3.659436	-0.933502	0.211943
C	4.845518	-0.329654	0.593438
C	6.107306	1.805953	1.040113
C	3.518247	-2.419155	0.134127
C	-0.028905	-2.413724	1.743183
H	-3.100237	1.885160	-1.761392
H	-4.340435	-0.663597	2.274611
H	-5.033838	2.593353	-0.409482
H	-5.670581	1.299399	1.604117
H	1.816232	2.903936	-0.226512
H	5.720538	-0.917443	0.832313
H	5.855971	2.714257	1.583431
H	6.776591	1.198257	1.646310
H	6.651310	2.103659	0.141664
H	3.247725	-2.825132	1.111001
H	2.737526	-2.699880	-0.569794
H	4.451736	-2.893136	-0.164485
H	-0.293906	-2.775486	2.736764
H	0.973235	-1.993869	1.763281
H	-0.064276	-3.246048	1.039752
H	0.811931	-0.389322	-0.665664

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	C11	1.782713
S1	N7	1.671883
S1	O2	1.447382
S1	O3	1.440905
O4	C25	1.419863
O4	C18	1.326543
O5	C17	1.204589
O6	C18	1.197501
N7	C17	1.365855
N7	H41	1.023559
N8	C17	1.390426
N8	C19	1.372951
N8	H30	1.009277
N9	C19	1.326363
N9	C20	1.324360
N10	C21	1.330679
N10	C19	1.326923
C11	C12	1.395471
C11	C13	1.386392
C12	C18	1.493778
C12	C14	1.388767
C13	C15	1.385618
C13	H26	1.079627
C14	C16	1.385543
C14	H27	1.081605
C15	C16	1.384249
C15	H28	1.081288
C16	H29	1.081675
C20	C23	1.493988
C20	C22	1.391661
C21	C24	1.494374
C21	C22	1.384544
C22	H31	1.080841
C23	H34	1.091687
C23	H33	1.088445
C23	H32	1.087833
C24	H35	1.091917
C24	H37	1.088682
C24	H36	1.088043
C25	H40	1.090335
C25	H38	1.090092
C25	H39	1.086723

Total SCF energy

	Value	Units
Total Energy	-1574.71966952	Eh
Nuclear Repulsion	2493.17448275	Eh
Electronic Energy	-4067.89415226	Eh
One Electron Energy	-7111.57908500	Eh
Two Electron Energy	3043.68493274	Eh
Potential Energy	-3143.84767780	Eh
Kinetic Energy	1569.12800828	Eh
Virial Ratio	2.00356355
Dispersion correction	-0.022382118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08118	-16.70069	2.38049
y	-4.03609	4.30358	0.26749
z	10.93458	-9.14765	1.78693
μ [Debye]			7.59627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.71966952	Eh
Final Single Point Energy	-1574.74205163
Nuclear Repulsion	2493.17448275	Eh
Dispersion correction	-0.022382118	Eh

Report data

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