sulfometuron_CONF186_octanol

Title:	sulfometuron_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426292
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_CONF186_octanol
S	-1.413635	-0.011005	-1.715977
O	-1.244166	-1.446855	-1.839726
O	-1.904982	0.754453	-2.840305
O	-2.022688	-2.818324	1.087743
O	-0.496107	2.738652	-1.111604
O	-0.255853	-1.447841	1.024225
N	0.085810	0.544710	-1.278414
N	1.565920	2.116717	-0.436654
N	3.602279	1.841298	0.548291
N	2.448999	-0.031077	-0.310151
C	-2.459615	0.306567	-0.320215
C	-2.446221	-0.551000	0.781030
C	-3.350581	1.364959	-0.394996
C	-3.353055	-0.327957	1.807583
C	-4.232988	1.588081	0.651549
C	-4.235083	0.742231	1.747513
C	0.321397	1.856682	-0.958129
C	-1.440489	-1.644630	0.953807
C	2.577870	1.256526	-0.057314
C	4.585757	1.048641	0.952920
C	3.424727	-0.844030	0.103043
C	4.530636	-0.330061	0.751298
C	5.752351	1.677041	1.636657
C	3.246033	-2.295858	-0.174776
C	-1.172591	-3.945627	1.321980
H	-3.370799	2.010606	-1.260784
H	-3.365520	-0.981984	2.669479
H	-4.923794	2.418158	0.598730
H	-4.928152	0.907877	2.561208
H	1.726316	3.089727	-0.211853
H	5.329427	-0.974008	1.091534
H	5.612906	2.749950	1.747403
H	5.901519	1.239802	2.624902
H	6.668349	1.501764	1.070062
H	2.293777	-2.640639	0.230142
H	3.220481	-2.475255	-1.250970
H	4.047297	-2.893563	0.254083
H	-0.618060	-3.838174	2.253943
H	-0.475640	-4.091673	0.497064
H	-1.832780	-4.805134	1.391448
H	0.813266	-0.143016	-1.012193

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	1.772873
S1	N7	1.657895
S1	O2	1.451103
S1	O3	1.446189
O4	C25	1.431204
O4	C18	1.316986
O5	C17	1.212328
O6	C18	1.202933
N7	C17	1.370895
N7	H41	1.035873
N8	C19	1.381257
N8	C17	1.374188
N8	H30	1.011440
N9	C20	1.326371
N9	C19	1.325945
N10	C21	1.335540
N10	C19	1.318505
C11	C12	1.395830
C11	C13	1.385499
C12	C18	1.495786
C12	C14	1.387771
C13	C15	1.386969
C13	H26	1.080212
C14	C16	1.388123
C14	H27	1.082022
C15	C16	1.384415
C15	H28	1.081217
C16	H29	1.081611
C20	C23	1.491082
C20	C22	1.394457
C21	C24	1.488932
C21	C22	1.381099
C22	H31	1.080970
C23	H34	1.091240
C23	H33	1.090897
C23	H32	1.087586
C24	H36	1.091343
C24	H35	1.090699
C24	H37	1.087748
C25	H38	1.089773
C25	H39	1.089751
C25	H40	1.086015

Solvation input


CPCM Dielectric	-0.04004894Eh
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	-1574.75151361	Eh
Nuclear Repulsion	2502.36093761	Eh
Electronic Energy	-4077.11245122	Eh
One Electron Energy	-7132.00879619	Eh
Two Electron Energy	3054.89634497	Eh
Potential Energy	-3143.84086886	Eh
Kinetic Energy	1569.08935525	Eh
Virial Ratio	2.00360856
Dispersion correction	-0.021829535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89114	-13.07042	1.82073
y	-9.06796	7.61129	-1.45667
z	13.06296	-9.66666	3.39630
μ [Debye]			10.47141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75151361	Eh
Final Single Point Energy	-1574.77334314
CPCM Dielectric	-0.04004894	Eh
Nuclear Repulsion	2502.36093761	Eh
Dispersion correction	-0.021829535	Eh

Report data

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