sulfometuron_CONF188_water

Title:	sulfometuron_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426275
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_CONF188_water
S	-1.367528	-0.007241	-1.724901
O	-1.196009	-1.442452	-1.858480
O	-1.820871	0.760732	-2.865739
O	-2.053646	-2.794849	1.185241
O	-0.462502	2.748659	-1.131460
O	-0.299090	-1.418605	1.015845
N	0.116766	0.549503	-1.246595
N	1.596668	2.136486	-0.437872
N	3.670494	1.876225	0.475298
N	2.461289	-0.014331	-0.262239
C	-2.467753	0.302148	-0.369080
C	-2.499270	-0.554634	0.734222
C	-3.371431	1.345007	-0.492552
C	-3.464057	-0.344206	1.709393
C	-4.312385	1.555383	0.504861
C	-4.359595	0.710990	1.600223
C	0.353617	1.866407	-0.952847
C	-1.484413	-1.625446	0.970683
C	2.616457	1.279880	-0.064611
C	4.661561	1.083887	0.866726
C	3.444012	-0.825011	0.141097
C	4.582136	-0.299902	0.718856
C	5.865579	1.713022	1.478891
C	3.232012	-2.284910	-0.055543
C	-1.189805	-3.890058	1.511336
H	-3.359755	1.988298	-1.359793
H	-3.510727	-0.993993	2.572662
H	-5.013427	2.372732	0.412079
H	-5.097512	0.865276	2.375151
H	1.764394	3.114820	-0.244884
H	5.388741	-0.940002	1.046804
H	5.777841	2.796050	1.509687
H	6.010557	1.346079	2.495832
H	6.761974	1.450110	0.916161
H	4.106558	-2.862740	0.234821
H	2.379996	-2.619903	0.539095
H	2.999281	-2.501559	-1.098706
H	-0.482072	-4.085929	0.706977
H	-1.838562	-4.750592	1.639873
H	-0.648053	-3.702300	2.437357
H	0.836429	-0.132624	-0.940234

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	1.773265
S1	N7	1.655859
S1	O2	1.451583
S1	O3	1.448038
O4	C25	1.432495
O4	C18	1.318167
O5	C17	1.215040
O6	C18	1.204082
N7	C17	1.369899
N7	H41	1.037819
N8	C19	1.383137
N8	C17	1.372340
N8	H30	1.011194
N9	C20	1.327866
N9	C19	1.325942
N10	C21	1.336273
N10	C19	1.318376
C11	C12	1.397263
C11	C13	1.385436
C12	C18	1.494151
C12	C14	1.387823
C13	C15	1.387258
C13	H26	1.079846
C14	C16	1.388289
C14	H27	1.081496
C15	C16	1.383852
C15	H28	1.080800
C16	H29	1.081129
C20	C23	1.490039
C20	C22	1.393932
C21	C24	1.488260
C21	C22	1.380171
C22	H31	1.080689
C23	H33	1.090795
C23	H34	1.090556
C23	H32	1.087012
C24	H36	1.091671
C24	H37	1.090546
C24	H35	1.087672
C25	H40	1.089157
C25	H38	1.089149
C25	H39	1.085323

Solvation input


CPCM Dielectric	-0.04960766Eh
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	-1574.74776909	Eh
Nuclear Repulsion	2496.55226182	Eh
Electronic Energy	-4071.30003091	Eh
One Electron Energy	-7120.67099159	Eh
Two Electron Energy	3049.37096068	Eh
Potential Energy	-3143.83177844	Eh
Kinetic Energy	1569.08400935	Eh
Virial Ratio	2.00360960
Dispersion correction	-0.021618214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.73742	-12.91829	1.81914
y	-8.98804	7.45084	-1.53720
z	13.29417	-9.60274	3.69143
μ [Debye]			11.16625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74776909	Eh
Final Single Point Energy	-1574.7693873
CPCM Dielectric	-0.04960766	Eh
Nuclear Repulsion	2496.55226182	Eh
Dispersion correction	-0.021618214	Eh

Report data

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