sulfometuron_CONF180_water

Title:	sulfometuron_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426282
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_CONF180_water
S	-1.619345	0.345085	1.624054
O	-2.251967	1.287284	2.523186
O	-1.461613	-1.040270	2.032482
O	-1.533566	-2.822404	-0.842927
O	-0.659508	2.852607	0.400330
O	0.029920	-1.223959	-0.814116
N	-0.074753	0.847798	1.296621
N	1.447099	2.099989	0.080241
N	3.470496	1.487267	-0.773929
N	2.371673	0.080367	0.773092
C	-2.494606	0.372838	0.081124
C	-2.264150	-0.608673	-0.884505
C	-3.500387	1.311744	-0.078979
C	-3.068506	-0.631822	-2.014833
C	-4.283082	1.285720	-1.223706
C	-4.068999	0.314913	-2.186560
C	0.176888	1.990011	0.583218
C	-1.123367	-1.570961	-0.820029
C	2.469242	1.167006	0.033539
C	4.460201	0.606841	-0.867478
C	3.344854	-0.828313	0.664284
C	4.426664	-0.593010	-0.160005
C	5.606855	0.929035	-1.762302
C	3.199350	-2.069803	1.471542
C	-0.521643	-3.835874	-0.880154
H	-3.688660	2.056281	0.680022
H	-2.906700	-1.381632	-2.777171
H	-5.064467	2.021114	-1.352611
H	-4.681907	0.286806	-3.076645
H	1.607548	2.936995	-0.464179
H	5.225113	-1.315241	-0.253613
H	5.714659	0.165307	-2.533397
H	5.476996	1.894336	-2.244756
H	6.539577	0.942973	-1.197289
H	3.262787	-1.840120	2.534825
H	2.223338	-2.521314	1.297823
H	3.969148	-2.798542	1.232997
H	-1.050752	-4.782926	-0.900864
H	0.109214	-3.793454	0.006729
H	0.095433	-3.744321	-1.772609
H	0.687317	0.146381	1.328154

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	1.774115
S1	N7	1.657015
S1	O3	1.452894
S1	O2	1.447891
O4	C25	1.432653
O4	C18	1.317155
O5	C17	1.215351
O6	C18	1.204374
N7	C17	1.370006
N7	H41	1.036210
N8	C19	1.384707
N8	C17	1.370590
N8	H30	1.011294
N9	C20	1.327937
N9	C19	1.325549
N10	C21	1.335897
N10	C19	1.318045
C11	C12	1.396035
C11	C13	1.385198
C12	C18	1.493834
C12	C14	1.387503
C13	C15	1.386971
C13	H26	1.079752
C14	C16	1.388086
C14	H27	1.081460
C15	C16	1.383975
C15	H28	1.080733
C16	H29	1.081063
C20	C23	1.489743
C20	C22	1.393300
C21	C24	1.487997
C21	C22	1.380265
C22	H31	1.080695
C23	H32	1.090637
C23	H34	1.090598
C23	H33	1.086937
C24	H35	1.089656
C24	H36	1.089330
C24	H37	1.086533
C25	H39	1.089193
C25	H40	1.088871
C25	H38	1.085031

Solvation input


CPCM Dielectric	-0.04951748Eh
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	-1574.74594562	Eh
Nuclear Repulsion	2525.76132396	Eh
Electronic Energy	-4100.50726958	Eh
One Electron Energy	-7179.05724142	Eh
Two Electron Energy	3078.54997184	Eh
Potential Energy	-3143.85466555	Eh
Kinetic Energy	1569.10871993	Eh
Virial Ratio	2.00359263
Dispersion correction	-0.022554633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38925	-14.05531	2.33394
y	-11.88677	9.50414	-2.38263
z	-9.63814	6.63793	-3.00021
μ [Debye]			11.40287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74594562	Eh
Final Single Point Energy	-1574.76850025
CPCM Dielectric	-0.04951748	Eh
Nuclear Repulsion	2525.76132396	Eh
Dispersion correction	-0.022554633	Eh

Report data

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