sulfometuron_CONF210_water

Title:	sulfometuron_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426271
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_CONF210_water
S	-1.737014	0.711767	1.320880
O	-2.399359	1.932488	1.741489
O	-1.850645	-0.456822	2.177762
O	-2.065674	-3.132566	0.177599
O	0.364029	1.697856	3.108004
O	-0.169167	-1.943676	0.168161
N	-0.143924	1.050178	0.986634
N	2.045605	1.452704	1.615411
N	3.974471	1.112636	0.440185
N	1.885483	0.667932	-0.565224
C	-2.275708	0.282917	-0.313478
C	-2.132121	-1.018943	-0.796121
C	-2.922771	1.259146	-1.054913
C	-2.655424	-1.326321	-2.044130
C	-3.418291	0.940945	-2.310356
C	-3.287309	-0.348160	-2.800022
C	0.722032	1.414581	1.981651
C	-1.341594	-2.064212	-0.079515
C	2.650043	1.058767	0.435904
C	4.585304	0.720872	-0.671906
C	2.485791	0.257855	-1.685940
C	3.862233	0.273570	-1.777226
C	6.074357	0.762563	-0.708599
C	1.598341	-0.201110	-2.789327
C	-1.403933	-4.234013	0.813903
H	-3.048231	2.259615	-0.664638
H	-2.556025	-2.328316	-2.439992
H	-3.914496	1.701537	-2.896573
H	-3.680033	-0.601406	-3.775095
H	2.677977	1.735320	2.352394
H	4.366917	-0.051337	-2.675831
H	6.418294	1.410238	-1.515978
H	6.487307	1.125662	0.229167
H	6.477556	-0.231497	-0.906119
H	0.961363	-1.016913	-2.443948
H	0.939006	0.607638	-3.107603
H	2.166385	-0.542642	-3.651067
H	-2.164629	-4.995986	0.950124
H	-1.002757	-3.944178	1.785442
H	-0.602456	-4.627743	0.189014
H	0.293257	0.714128	0.103303

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	1.773480
S1	N7	1.662582
S1	O3	1.453533
S1	O2	1.451128
O4	C25	1.433865
O4	C18	1.315971
O5	C17	1.215353
O6	C18	1.204349
N7	C17	1.368477
N7	H41	1.041312
N8	C19	1.382667
N8	C17	1.373838
N8	H30	1.011390
N9	C20	1.327909
N9	C19	1.325530
N10	C21	1.335866
N10	C19	1.318924
C11	C12	1.395851
C11	C13	1.386160
C12	C18	1.493668
C12	C14	1.387751
C13	C15	1.386697
C13	H26	1.081200
C14	C16	1.388326
C14	H27	1.081934
C15	C16	1.385179
C15	H28	1.080912
C16	H29	1.081265
C20	C23	1.490088
C20	C22	1.394505
C21	C24	1.488516
C21	C22	1.379555
C22	H31	1.080630
C23	H34	1.090752
C23	H32	1.090705
C23	H33	1.087094
C24	H35	1.091129
C24	H36	1.090915
C24	H37	1.087159
C25	H39	1.090337
C25	H40	1.089897
C25	H38	1.085273

Solvation input


CPCM Dielectric	-0.06083022Eh
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	-1574.74321389	Eh
Nuclear Repulsion	2509.12866482	Eh
Electronic Energy	-4083.87187871	Eh
One Electron Energy	-7145.33545561	Eh
Two Electron Energy	3061.46357690	Eh
Potential Energy	-3143.81805055	Eh
Kinetic Energy	1569.07483665	Eh
Virial Ratio	2.00361256
Dispersion correction	-0.022169211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98615	-11.22201	1.76414
y	-8.96457	7.10467	-1.85990
z	-17.68135	11.83193	-5.84942
μ [Debye]			16.23315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74321389	Eh
Final Single Point Energy	-1574.7653831
CPCM Dielectric	-0.06083022	Eh
Nuclear Repulsion	2509.12866482	Eh
Dispersion correction	-0.022169211	Eh

Report data

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