sulfometuron_CONF190_octanol

Title:	sulfometuron_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426288
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_CONF190_octanol
S	-1.343302	-0.307044	-1.632098
O	-1.210699	-1.746461	-1.499723
O	-1.629407	0.270855	-2.926802
O	-0.749318	-1.209840	1.356131
O	-0.459793	2.481854	-1.156984
O	-2.460594	-2.642402	1.506503
N	0.101011	0.282747	-1.068740
N	1.595208	1.921123	-0.405844
N	3.715958	1.744178	0.401386
N	2.527271	-0.205008	-0.201426
C	-2.590799	0.249947	-0.496292
C	-2.840879	-0.442106	0.690055
C	-3.403442	1.299700	-0.895958
C	-3.931822	-0.067057	1.462061
C	-4.469654	1.681031	-0.096344
C	-4.735504	0.995896	1.077223
C	0.350414	1.616068	-0.903398
C	-2.007849	-1.570538	1.202851
C	2.651765	1.104771	-0.056370
C	4.761810	0.999808	0.743445
C	3.571895	-0.964528	0.131200
C	4.730468	-0.385261	0.617349
C	5.975624	1.699212	1.254474
C	3.434469	-2.440530	-0.031106
C	0.168105	-2.200874	1.820463
H	-3.221048	1.815468	-1.827191
H	-4.147714	-0.599878	2.378629
H	-5.098668	2.505092	-0.403548
H	-5.574920	1.282162	1.696221
H	1.762754	2.910252	-0.276358
H	5.583773	-0.990219	0.891546
H	5.781813	2.757208	1.415881
H	6.316557	1.256151	2.190615
H	6.795621	1.604956	0.540015
H	3.438607	-2.937090	0.940851
H	2.512104	-2.698777	-0.547001
H	4.272505	-2.847009	-0.597893
H	-0.134597	-2.604171	2.786331
H	1.120753	-1.692540	1.932898
H	0.263812	-3.015496	1.102746
H	0.845833	-0.382258	-0.801815

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	1.776666
S1	N7	1.658694
S1	O2	1.451561
S1	O3	1.446403
O4	C25	1.428082
O4	C18	1.318142
O5	C17	1.212570
O6	C18	1.202529
N7	C17	1.366486
N7	H41	1.033557
N8	C19	1.380172
N8	C17	1.374820
N8	H30	1.011541
N9	C20	1.328494
N9	C19	1.323211
N10	C21	1.333698
N10	C19	1.323654
C11	C12	1.396029
C11	C13	1.386399
C12	C18	1.493405
C12	C14	1.388096
C13	C15	1.386219
C13	H26	1.080037
C14	C16	1.387038
C14	H27	1.081945
C15	C16	1.384683
C15	H28	1.081254
C16	H29	1.081539
C20	C23	1.491194
C20	C22	1.391150
C21	C24	1.491245
C21	C22	1.383540
C22	H31	1.081336
C23	H34	1.091664
C23	H33	1.090366
C23	H32	1.087644
C24	H35	1.091462
C24	H37	1.090311
C24	H36	1.087932
C25	H40	1.089902
C25	H38	1.089577
C25	H39	1.085626

Solvation input


CPCM Dielectric	-0.04361612Eh
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	-1574.75122426	Eh
Nuclear Repulsion	2508.19034110	Eh
Electronic Energy	-4082.94156536	Eh
One Electron Energy	-7142.47012902	Eh
Two Electron Energy	3059.52856366	Eh
Potential Energy	-3143.84521116	Eh
Kinetic Energy	1569.09398690	Eh
Virial Ratio	2.00360542
Dispersion correction	-0.022979627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04199	-15.78633	3.25567
y	-3.93334	4.28157	0.34822
z	11.70430	-8.90034	2.80396
μ [Debye]			10.95713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75122426	Eh
Final Single Point Energy	-1574.77420389
CPCM Dielectric	-0.04361612	Eh
Nuclear Repulsion	2508.1903411	Eh
Dispersion correction	-0.022979627	Eh

Report data

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