sulfometuron_CONF178_water

Title:	sulfometuron_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426283
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_CONF178_water
S	-1.604125	0.347358	1.609974
O	-2.227417	1.297873	2.506941
O	-1.451366	-1.035922	2.027400
O	-1.624534	-2.868641	-0.806416
O	-0.640406	2.864071	0.412703
O	-0.010642	-1.320229	-0.772165
N	-0.059131	0.841069	1.270367
N	1.472041	2.126726	0.100132
N	3.520747	1.556652	-0.723551
N	2.380346	0.078003	0.723258
C	-2.486512	0.369656	0.071088
C	-2.284426	-0.635131	-0.877009
C	-3.466140	1.333370	-0.104567
C	-3.090067	-0.655681	-2.006533
C	-4.249851	1.309216	-1.248627
C	-4.062957	0.316390	-2.194940
C	0.195638	1.998916	0.584121
C	-1.174123	-1.630848	-0.789744
C	2.497774	1.199074	0.040062
C	4.513499	0.681122	-0.830216
C	3.356359	-0.825667	0.598800
C	4.460800	-0.551585	-0.182607
C	5.687700	1.047299	-1.671115
C	3.186693	-2.104623	1.340832
C	-0.647318	-3.916107	-0.815997
H	-3.633767	2.095198	0.642262
H	-2.950367	-1.423408	-2.755500
H	-5.011463	2.063063	-1.389466
H	-4.677128	0.289880	-3.084245
H	1.637932	2.980964	-0.414973
H	5.261131	-1.269765	-0.290500
H	6.586095	1.115556	-1.055854
H	5.876000	0.280999	-2.423535
H	5.538171	2.000488	-2.171822
H	3.231919	-1.927951	2.416824
H	2.209136	-2.538236	1.126339
H	3.956658	-2.826884	1.080314
H	-1.208412	-4.844846	-0.830092
H	-0.025656	-3.882394	0.078059
H	-0.016522	-3.858479	-1.701878
H	0.698536	0.133236	1.280785

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	1.774056
S1	N7	1.657133
S1	O3	1.452943
S1	O2	1.447937
O4	C25	1.432560
O4	C18	1.317300
O5	C17	1.215256
O6	C18	1.204359
N7	C17	1.369836
N7	H41	1.036916
N8	C19	1.384296
N8	C17	1.371053
N8	H30	1.011225
N9	C20	1.327963
N9	C19	1.325685
N10	C21	1.335931
N10	C19	1.318084
C11	C12	1.396182
C11	C13	1.385377
C12	C18	1.493934
C12	C14	1.387553
C13	C15	1.386961
C13	H26	1.079923
C14	C16	1.388141
C14	H27	1.081606
C15	C16	1.384247
C15	H28	1.080821
C16	H29	1.081098
C20	C23	1.489948
C20	C22	1.393464
C21	C24	1.488330
C21	C22	1.380401
C22	H31	1.080719
C23	H32	1.091017
C23	H33	1.090325
C23	H34	1.087031
C24	H35	1.091337
C24	H36	1.090709
C24	H37	1.087371
C25	H39	1.089466
C25	H40	1.089041
C25	H38	1.085164

Solvation input


CPCM Dielectric	-0.04943808Eh
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	-1574.74645356	Eh
Nuclear Repulsion	2520.34497649	Eh
Electronic Energy	-4095.09143005	Eh
One Electron Energy	-7168.22401225	Eh
Two Electron Energy	3073.13258220	Eh
Potential Energy	-3143.84185483	Eh
Kinetic Energy	1569.09540127	Eh
Virial Ratio	2.00360147
Dispersion correction	-0.022390737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.28152	-13.97213	2.30940
y	-11.80937	9.46046	-2.34890
z	-9.64065	6.62460	-3.01605
μ [Debye]			11.35225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74645356	Eh
Final Single Point Energy	-1574.7688443
CPCM Dielectric	-0.04943808	Eh
Nuclear Repulsion	2520.34497649	Eh
Dispersion correction	-0.022390737	Eh

Report data

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