sulfometuron_CONF189_water

Title:	sulfometuron_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426274
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_CONF189_water
S	-1.574510	0.300144	1.511599
O	-2.158906	1.263313	2.420648
O	-1.435000	-1.083063	1.931268
O	-1.989468	-3.006142	-0.538816
O	-0.561764	2.914614	0.564793
O	-0.194993	-1.695642	-0.808106
N	-0.034838	0.770107	1.121401
N	1.548019	2.196854	0.211474
N	3.674632	1.773640	-0.490053
N	2.379945	0.038500	0.454700
C	-2.476194	0.329249	-0.010869
C	-2.366468	-0.735879	-0.906056
C	-3.338910	1.386157	-0.253128
C	-3.142311	-0.722187	-2.055578
C	-4.092767	1.393996	-1.417407
C	-3.994207	0.343225	-2.314229
C	0.253726	2.016989	0.628556
C	-1.386326	-1.851479	-0.726646
C	2.576387	1.283907	0.058688
C	4.676257	0.917105	-0.678442
C	3.367296	-0.835093	0.254349
C	4.555141	-0.421199	-0.322619
C	5.922840	1.451389	-1.293608
C	3.127915	-2.239342	0.685397
C	-1.152663	-4.157916	-0.372106
H	-3.437579	2.195638	0.455349
H	-3.075048	-1.538373	-2.762575
H	-4.761996	2.219833	-1.613161
H	-4.585044	0.344389	-3.219723
H	1.747773	3.128085	-0.128315
H	5.364365	-1.116848	-0.490815
H	6.326858	2.265116	-0.690525
H	6.685460	0.682496	-1.392024
H	5.713552	1.858505	-2.283551
H	3.914630	-2.905692	0.339636
H	3.086341	-2.296084	1.774584
H	2.169357	-2.594976	0.307401
H	-0.493910	-4.041760	0.488137
H	-0.558404	-4.348147	-1.264997
H	-1.827037	-4.990936	-0.200520
H	0.701990	0.046876	1.012540

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	1.769686
S1	N7	1.656415
S1	O3	1.452187
S1	O2	1.447613
O4	C25	1.433394
O4	C18	1.316171
O5	C17	1.214422
O6	C18	1.204241
N7	C17	1.371452
N7	H41	1.038186
N8	C19	1.383603
N8	C17	1.371679
N8	H30	1.011212
N9	C20	1.331313
N9	C19	1.321778
N10	C21	1.333479
N10	C19	1.321535
C11	C12	1.395671
C11	C13	1.385649
C12	C18	1.495804
C12	C14	1.386910
C13	C15	1.387050
C13	H26	1.080248
C14	C16	1.388427
C14	H27	1.081910
C15	C16	1.384963
C15	H28	1.080830
C16	H29	1.081207
C20	C23	1.489247
C20	C22	1.390085
C21	C24	1.488295
C21	C22	1.383899
C22	H31	1.080306
C23	H34	1.090657
C23	H32	1.090455
C23	H33	1.087415
C24	H36	1.091456
C24	H37	1.090041
C24	H35	1.087425
C25	H38	1.089709
C25	H39	1.089305
C25	H40	1.085424

Solvation input


CPCM Dielectric	-0.04902702Eh
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	-1574.74795205	Eh
Nuclear Repulsion	2503.66881745	Eh
Electronic Energy	-4078.41676950	Eh
One Electron Energy	-7134.76678852	Eh
Two Electron Energy	3056.35001902	Eh
Potential Energy	-3143.83394251	Eh
Kinetic Energy	1569.08599046	Eh
Virial Ratio	2.00360845
Dispersion correction	-0.021963738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.85025	-13.66107	2.18918
y	-11.13893	8.98554	-2.15339
z	-9.43628	6.44431	-2.99197
μ [Debye]			10.89761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74795205	Eh
Final Single Point Energy	-1574.76991579
CPCM Dielectric	-0.04902702	Eh
Nuclear Repulsion	2503.66881745	Eh
Dispersion correction	-0.021963738	Eh

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