sulfometuron_CONF185_octanol

Title:	sulfometuron_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426293
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_CONF185_octanol
S	-1.410248	-0.023195	-1.729184
O	-1.241630	-1.459452	-1.846214
O	-1.902440	0.736351	-2.857231
O	-2.013561	-2.800104	1.149031
O	-0.496797	2.729542	-1.133685
O	-0.249118	-1.433257	1.004350
N	0.089316	0.536360	-1.297268
N	1.563137	2.111309	-0.449494
N	3.596804	1.841391	0.541937
N	2.451987	-0.033882	-0.321355
C	-2.456203	0.303181	-0.335088
C	-2.444526	-0.544765	0.773923
C	-3.349342	1.358796	-0.421028
C	-3.355890	-0.314757	1.795051
C	-4.235576	1.589411	0.620716
C	-4.239906	0.752975	1.723501
C	0.321027	1.848791	-0.975627
C	-1.434890	-1.631432	0.964172
C	2.576392	1.253899	-0.067580
C	4.580873	1.051369	0.950192
C	3.428612	-0.844108	0.094920
C	4.530350	-0.327352	0.748044
C	5.743768	1.683219	1.636724
C	3.256287	-2.295957	-0.186335
C	-1.159027	-3.916335	1.415423
H	-3.368850	1.997150	-1.292067
H	-3.369855	-0.960954	2.662599
H	-4.927636	2.417734	0.558313
H	-4.936259	0.923681	2.533271
H	1.720502	3.084926	-0.225283
H	5.329647	-0.969200	1.091000
H	5.592762	2.752785	1.763391
H	5.904517	1.233410	2.617340
H	6.657982	1.527011	1.061684
H	3.248154	-2.474366	-1.262609
H	4.051797	-2.892591	0.254118
H	2.298759	-2.642463	0.203250
H	-0.589673	-3.770305	2.333034
H	-0.475315	-4.096462	0.586319
H	-1.817078	-4.772485	1.531324
H	0.815856	-0.149776	-1.025279

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	1.773146
S1	N7	1.657813
S1	O2	1.450849
S1	O3	1.446255
O4	C25	1.430792
O4	C18	1.317128
O5	C17	1.212246
O6	C18	1.202889
N7	C17	1.370992
N7	H41	1.035674
N8	C19	1.381194
N8	C17	1.374252
N8	H30	1.011417
N9	C20	1.326348
N9	C19	1.325858
N10	C21	1.335495
N10	C19	1.318430
C11	C12	1.396085
C11	C13	1.385426
C12	C18	1.495461
C12	C14	1.387873
C13	C15	1.387020
C13	H26	1.080086
C14	C16	1.388040
C14	H27	1.081853
C15	C16	1.384117
C15	H28	1.081185
C16	H29	1.081562
C20	C23	1.490934
C20	C22	1.394377
C21	C24	1.488847
C21	C22	1.381099
C22	H31	1.080955
C23	H34	1.091265
C23	H33	1.090769
C23	H32	1.087575
C24	H35	1.090991
C24	H37	1.090276
C24	H36	1.087569
C25	H38	1.089724
C25	H39	1.089643
C25	H40	1.086028

Solvation input


CPCM Dielectric	-0.04007414Eh
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	-1574.75149836	Eh
Nuclear Repulsion	2502.34741378	Eh
Electronic Energy	-4077.09891214	Eh
One Electron Energy	-7131.99190367	Eh
Two Electron Energy	3054.89299153	Eh
Potential Energy	-3143.84796121	Eh
Kinetic Energy	1569.09646285	Eh
Virial Ratio	2.00360401
Dispersion correction	-0.021799405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90051	-13.08375	1.81676
y	-8.95012	7.51828	-1.43183
z	13.26616	-9.81625	3.44991
μ [Debye]			10.55769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75149836	Eh
Final Single Point Energy	-1574.77329776
CPCM Dielectric	-0.04007414	Eh
Nuclear Repulsion	2502.34741378	Eh
Dispersion correction	-0.021799405	Eh

Report data

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