sulfometuron_CONF175_gas

Title:	sulfometuron_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426314
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_CONF175_gas
S	-1.542336	0.330637	1.535211
O	-2.104399	1.339766	2.394192
O	-1.388883	-1.036644	1.984591
O	-2.082888	-3.077845	-0.539571
O	-0.531182	2.897759	0.383979
O	-0.262096	-1.785177	-0.672116
N	-0.008836	0.782393	1.061667
N	1.587204	2.179336	0.108614
N	3.733417	1.791560	-0.536549
N	2.460568	0.048933	0.428694
C	-2.474173	0.309844	0.018997
C	-2.424604	-0.794438	-0.830180
C	-3.320895	1.375079	-0.239626
C	-3.258795	-0.817443	-1.939545
C	-4.126679	1.348399	-1.367275
C	-4.098835	0.251820	-2.211701
C	0.270537	2.008443	0.517161
C	-1.454328	-1.918739	-0.647258
C	2.630130	1.289519	0.006759
C	4.754037	0.961839	-0.681647
C	3.473559	-0.799375	0.268917
C	4.663058	-0.374176	-0.294692
C	6.013267	1.518410	-1.263794
C	3.243144	-2.202032	0.722583
C	-1.268965	-4.228502	-0.347159
H	-3.351574	2.215698	0.437948
H	-3.247897	-1.672792	-2.601823
H	-4.782672	2.182229	-1.576066
H	-4.736299	0.221785	-3.085131
H	1.780188	3.095585	-0.267264
H	5.492535	-1.053439	-0.431779
H	6.517434	0.790419	-1.898172
H	5.805541	2.415267	-1.842353
H	6.706211	1.789999	-0.464820
H	2.330424	-2.590657	0.270909
H	4.075586	-2.854201	0.467120
H	3.102873	-2.229747	1.803991
H	-0.692867	-4.148965	0.574534
H	-0.585461	-4.384234	-1.182076
H	-1.953464	-5.068695	-0.275454
H	0.710673	0.050797	0.996188

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	1.779791
S1	N7	1.667318
S1	O3	1.447393
S1	O2	1.439481
O4	C25	1.422499
O4	C18	1.322955
O5	C17	1.204730
O6	C18	1.199947
N7	C17	1.370305
N7	H41	1.028209
N8	C17	1.389146
N8	C19	1.374716
N8	H30	1.008979
N9	C19	1.328334
N9	C20	1.323312
N10	C21	1.330904
N10	C19	1.321300
C11	C12	1.393914
C11	C13	1.385117
C12	C18	1.496312
C12	C14	1.388198
C13	C15	1.386215
C13	H26	1.080133
C14	C16	1.386744
C14	H27	1.081828
C15	C16	1.384311
C15	H28	1.081292
C16	H29	1.081731
C20	C23	1.494766
C20	C22	1.393896
C21	C24	1.492096
C21	C22	1.383242
C22	H31	1.080844
C23	H34	1.091921
C23	H32	1.089307
C23	H33	1.087305
C24	H37	1.090820
C24	H35	1.089998
C24	H36	1.087909
C25	H39	1.090191
C25	H38	1.089832
C25	H40	1.086096

Total SCF energy

	Value	Units
Total Energy	-1574.72212476	Eh
Nuclear Repulsion	2491.61844400	Eh
Electronic Energy	-4066.34056876	Eh
One Electron Energy	-7109.23478125	Eh
Two Electron Energy	3042.89421250	Eh
Potential Energy	-3143.84527564	Eh
Kinetic Energy	1569.12315088	Eh
Virial Ratio	2.00356822
Dispersion correction	-0.021530656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84228	-14.38052	1.46176
y	-11.17699	9.71044	-1.46654
z	-9.00475	7.14211	-1.86264
μ [Debye]			7.07922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72212476	Eh
Final Single Point Energy	-1574.74365541
Nuclear Repulsion	2491.618444	Eh
Dispersion correction	-0.021530656	Eh

Report data

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