sulfometuron_CONF191_water

Title:	sulfometuron_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426272
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_CONF191_water
S	-1.232636	1.591733	-0.720007
O	-0.851051	1.301125	-2.091050
O	-1.594961	2.945699	-0.357200
O	-0.543086	-1.489897	-1.186690
O	-0.854030	1.508533	2.211855
O	-1.983063	-1.759280	-2.877933
N	0.075406	1.111520	0.176302
N	1.247643	0.686576	2.126101
N	2.511358	0.167726	0.239344
N	3.350173	-0.135283	2.427769
C	-2.575898	0.522287	-0.270900
C	-2.719393	-0.733563	-0.863759
C	-3.552078	1.030571	0.572191
C	-3.868197	-1.466453	-0.600237
C	-4.678807	0.271512	0.848217
C	-4.837641	-0.971981	0.260131
C	0.088550	1.133117	1.543170
C	-1.714881	-1.359510	-1.773519
C	2.418223	0.219454	1.558057
C	3.655110	-0.282684	-0.280138
C	4.494379	-0.587376	1.922705
C	4.689527	-0.675613	0.548789
C	3.762441	-0.354030	-1.764857
C	5.571001	-0.986720	2.872391
C	0.519568	-2.065271	-1.951796
H	-3.450870	2.013974	1.006075
H	-4.002235	-2.436970	-1.058632
H	-5.436740	0.664166	1.511171
H	-5.721508	-1.560639	0.462609
H	1.238844	0.700063	3.137183
H	5.621661	-1.040914	0.141055
H	2.941708	0.171917	-2.247670
H	4.703141	0.076559	-2.106403
H	3.748383	-1.393477	-2.097102
H	6.417703	-0.303317	2.789714
H	5.219995	-0.975506	3.901167
H	5.943167	-1.983862	2.637345
H	0.782660	-1.430125	-2.796937
H	0.257504	-3.059371	-2.310668
H	1.362656	-2.145157	-1.273529
H	0.913006	0.735557	-0.302303

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	1.774758
S1	N7	1.656789
S1	O2	1.452522
S1	O3	1.447803
O4	C25	1.430271
O4	C18	1.316994
O5	C17	1.215127
O6	C18	1.204769
N7	C17	1.367102
N7	H41	1.035367
N8	C19	1.382438
N8	C17	1.372117
N8	H30	1.011210
N9	C20	1.334503
N9	C19	1.323009
N10	C21	1.329919
N10	C19	1.323166
C11	C12	1.396149
C11	C13	1.386392
C12	C18	1.492822
C12	C14	1.387920
C13	C15	1.386319
C13	H26	1.079620
C14	C16	1.387284
C14	H27	1.081663
C15	C16	1.384683
C15	H28	1.080809
C16	H29	1.081081
C20	C23	1.490302
C20	C22	1.382582
C21	C24	1.490132
C21	C22	1.390508
C22	H31	1.081002
C23	H34	1.091345
C23	H33	1.089485
C23	H32	1.087810
C24	H35	1.091228
C24	H37	1.089975
C24	H36	1.087065
C25	H38	1.089445
C25	H39	1.088899
C25	H40	1.085000

Solvation input


CPCM Dielectric	-0.05384518Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.74774404	Eh
Nuclear Repulsion	2507.95702619	Eh
Electronic Energy	-4082.70477023	Eh
One Electron Energy	-7142.11743597	Eh
Two Electron Energy	3059.41266575	Eh
Potential Energy	-3143.83773370	Eh
Kinetic Energy	1569.08998966	Eh
Virial Ratio	2.00360576
Dispersion correction	-0.022965625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10762	-15.88057	3.22704
y	-12.42457	9.38444	-3.04012
z	0.85330	0.45914	1.31244
μ [Debye]			11.75252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74774404	Eh
Final Single Point Energy	-1574.77070966
CPCM Dielectric	-0.05384518	Eh
Nuclear Repulsion	2507.95702619	Eh
Dispersion correction	-0.022965625	Eh

Report data

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