sulfometuron_CONF182_octanol

Title:	sulfometuron_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426296
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_CONF182_octanol
S	-1.394266	-0.058138	-1.735978
O	-1.228466	-1.495914	-1.832974
O	-1.864866	0.688599	-2.881613
O	-2.037227	-2.756447	1.259512
O	-0.486795	2.699863	-1.168898
O	-0.267325	-1.413829	1.010762
N	0.099460	0.504542	-1.286323
N	1.575583	2.098426	-0.478347
N	3.619175	1.855821	0.498425
N	2.471757	-0.041729	-0.312105
C	-2.464486	0.292384	-0.364029
C	-2.463933	-0.524140	0.768981
C	-3.367861	1.334558	-0.495451
C	-3.393007	-0.271704	1.769072
C	-4.275027	1.585181	0.523424
C	-4.287031	0.783523	1.651600
C	0.332318	1.822935	-0.994841
C	-1.455219	-1.602883	1.001399
C	2.594425	1.251921	-0.087904
C	4.611821	1.078805	0.910704
C	3.457632	-0.838662	0.107933
C	4.565847	-0.303812	0.735729
C	5.780627	1.730434	1.568811
C	3.289026	-2.297227	-0.140532
C	-1.185269	-3.860060	1.579647
H	-3.379737	1.945746	-1.385975
H	-3.414656	-0.891533	2.655508
H	-4.975693	2.402657	0.424106
H	-4.996023	0.972476	2.446231
H	1.733619	3.076539	-0.275174
H	5.372591	-0.934863	1.081397
H	5.976116	1.282759	2.543988
H	6.681860	1.591797	0.968799
H	5.614312	2.797229	1.700017
H	3.290854	-2.500450	-1.213259
H	4.082859	-2.881658	0.319759
H	2.328248	-2.637835	0.248597
H	-0.581105	-3.653696	2.462837
H	-0.533432	-4.109926	0.742623
H	-1.847453	-4.696572	1.782883
H	0.824269	-0.177889	-1.003429

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	1.774959
S1	N7	1.658317
S1	O2	1.450551
S1	O3	1.446223
O4	C25	1.430483
O4	C18	1.317598
O5	C17	1.212536
O6	C18	1.202880
N7	C17	1.370162
N7	H41	1.034934
N8	C19	1.380962
N8	C17	1.374179
N8	H30	1.011415
N9	C20	1.326301
N9	C19	1.326118
N10	C21	1.335471
N10	C19	1.318652
C11	C12	1.396576
C11	C13	1.385455
C12	C18	1.495061
C12	C14	1.388195
C13	C15	1.387036
C13	H26	1.080150
C14	C16	1.388014
C14	H27	1.081862
C15	C16	1.384045
C15	H28	1.081233
C16	H29	1.081578
C20	C23	1.491252
C20	C22	1.394403
C21	C24	1.489152
C21	C22	1.381424
C22	H31	1.080994
C23	H33	1.091538
C23	H32	1.090687
C23	H34	1.087625
C24	H35	1.091809
C24	H37	1.091114
C24	H36	1.087933
C25	H39	1.089924
C25	H38	1.089782
C25	H40	1.086069

Solvation input


CPCM Dielectric	-0.04016293Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.75166190	Eh
Nuclear Repulsion	2498.87680134	Eh
Electronic Energy	-4073.62846324	Eh
One Electron Energy	-7125.08904966	Eh
Two Electron Energy	3051.46058642	Eh
Potential Energy	-3143.83828880	Eh
Kinetic Energy	1569.08662691	Eh
Virial Ratio	2.00361040
Dispersion correction	-0.021641704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87749	-13.10015	1.77734
y	-8.61681	7.26130	-1.35551
z	13.45756	-9.97650	3.48106
μ [Debye]			10.51523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.7516619	Eh
Final Single Point Energy	-1574.7733036
CPCM Dielectric	-0.04016293	Eh
Nuclear Repulsion	2498.87680134	Eh
Dispersion correction	-0.021641704	Eh

Report data

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