sulfometuron_CONF180_gas

Title:	sulfometuron_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426309
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_CONF180_gas
S	-1.556209	0.349240	1.565238
O	-2.136800	1.359749	2.410495
O	-1.398290	-1.013508	2.025781
O	-2.014937	-3.072323	-0.606603
O	-0.560678	2.896189	0.355125
O	-0.221878	-1.737105	-0.614057
N	-0.020838	0.810551	1.107511
N	1.555631	2.172345	0.075358
N	3.689681	1.755624	-0.595394
N	2.443772	0.065311	0.489555
C	-2.470733	0.314580	0.037910
C	-2.399553	-0.786313	-0.814858
C	-3.329865	1.368673	-0.225087
C	-3.225419	-0.815932	-1.930749
C	-4.125510	1.336135	-1.359722
C	-4.076784	0.243061	-2.207153
C	0.245972	2.014855	0.511524
C	-1.410871	-1.895155	-0.639832
C	2.598802	1.280560	-0.002439
C	4.709277	0.922075	-0.715782
C	3.457163	-0.788079	0.356863
C	4.633133	-0.390813	-0.250762
C	5.946557	1.434225	-1.380794
C	3.239076	-2.162786	0.894048
C	-1.178703	-4.214000	-0.464411
H	-3.377701	2.206500	0.454718
H	-3.197395	-1.668112	-2.596291
H	-4.789317	2.162942	-1.571533
H	-4.705558	0.207785	-3.086632
H	1.739069	3.070838	-0.345556
H	5.464793	-1.072211	-0.362757
H	6.150053	0.876792	-2.296039
H	5.838979	2.485801	-1.632369
H	6.814807	1.314323	-0.732231
H	3.103932	-2.127223	1.975747
H	2.326259	-2.582126	0.470950
H	4.073690	-2.824388	0.672479
H	-1.845562	-5.070941	-0.446521
H	-0.613428	-4.173568	0.466437
H	-0.483081	-4.310138	-1.298347
H	0.705076	0.083078	1.063195

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	1.780530
S1	N7	1.667239
S1	O3	1.447108
S1	O2	1.439678
O4	C25	1.422298
O4	C18	1.323527
O5	C17	1.204946
O6	C18	1.199729
N7	C17	1.369940
N7	H41	1.028655
N8	C17	1.389335
N8	C19	1.374605
N8	H30	1.009013
N9	C19	1.329398
N9	C20	1.322450
N10	C21	1.331481
N10	C19	1.320198
C11	C12	1.394362
C11	C13	1.385059
C12	C18	1.495880
C12	C14	1.388576
C13	C15	1.386184
C13	H26	1.079989
C14	C16	1.386610
C14	H27	1.081639
C15	C16	1.383952
C15	H28	1.081255
C16	H29	1.081704
C20	C23	1.495126
C20	C22	1.394889
C21	C24	1.491961
C21	C22	1.382004
C22	H31	1.080974
C23	H32	1.090787
C23	H34	1.090352
C23	H33	1.086589
C24	H35	1.090688
C24	H36	1.089997
C24	H37	1.087838
C25	H40	1.090221
C25	H39	1.089793
C25	H38	1.085988

Total SCF energy

	Value	Units
Total Energy	-1574.72188659	Eh
Nuclear Repulsion	2495.10588286	Eh
Electronic Energy	-4069.82776945	Eh
One Electron Energy	-7116.22179118	Eh
Two Electron Energy	3046.39402173	Eh
Potential Energy	-3143.85208752	Eh
Kinetic Energy	1569.13020093	Eh
Virial Ratio	2.00356356
Dispersion correction	-0.021609135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.93085	-14.44690	1.48395
y	-11.39222	9.88215	-1.51007
z	-9.28566	7.35593	-1.92973
μ [Debye]			7.28140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72188659	Eh
Final Single Point Energy	-1574.74349572
Nuclear Repulsion	2495.10588286	Eh
Dispersion correction	-0.021609135	Eh

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