sulfometuron_CONF176_gas

Title:	sulfometuron_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426313
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_CONF176_gas
S	-1.557104	0.342785	1.568900
O	-2.139765	1.347186	2.420205
O	-1.400035	-1.022886	2.021248
O	-2.008015	-3.063872	-0.625642
O	-0.560778	2.893971	0.367767
O	-0.217425	-1.724750	-0.621142
N	-0.021321	0.807751	1.118241
N	1.558145	2.173875	0.096605
N	3.690090	1.756449	-0.580681
N	2.445710	0.065367	0.505428
C	-2.469103	0.318196	0.039784
C	-2.396215	-0.776972	-0.820406
C	-3.329604	1.372799	-0.216198
C	-3.221934	-0.800447	-1.936464
C	-4.125317	1.346600	-1.350978
C	-4.075003	0.259179	-2.205651
C	0.246613	2.013785	0.526147
C	-1.406169	-1.885260	-0.650222
C	2.600509	1.281277	0.014682
C	4.708405	0.922081	-0.706281
C	3.457373	-0.789100	0.366886
C	4.631609	-0.391976	-0.244499
C	5.947175	1.435960	-1.367404
C	3.239620	-2.165597	0.899704
C	-1.170178	-4.204494	-0.483498
H	-3.378811	2.205921	0.469335
H	-3.192903	-1.648100	-2.607845
H	-4.790463	2.173810	-1.557003
H	-4.704041	0.228729	-3.085122
H	1.741116	3.073052	-0.322952
H	5.461336	-1.074838	-0.362008
H	6.207035	0.824772	-2.232581
H	5.809993	2.463453	-1.693528
H	6.794435	1.397772	-0.681344
H	4.074006	-2.826333	0.674531
H	3.105812	-2.134402	1.981754
H	2.326367	-2.583526	0.475834
H	-1.833739	-5.064411	-0.492224
H	-0.625599	-4.175031	0.460238
H	-0.455953	-4.285708	-1.303355
H	0.706216	0.081823	1.077181

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	1.780602
S1	N7	1.666708
S1	O3	1.447186
S1	O2	1.439804
O4	C25	1.422390
O4	C18	1.323612
O5	C17	1.204862
O6	C18	1.199884
N7	C17	1.369993
N7	H41	1.028575
N8	C17	1.389335
N8	C19	1.374760
N8	H30	1.008973
N9	C19	1.329448
N9	C20	1.322464
N10	C21	1.331454
N10	C19	1.320315
C11	C12	1.394501
C11	C13	1.384982
C12	C18	1.495813
C12	C14	1.388506
C13	C15	1.386207
C13	H26	1.080032
C14	C16	1.386721
C14	H27	1.081717
C15	C16	1.384009
C15	H28	1.081269
C16	H29	1.081705
C20	C23	1.495228
C20	C22	1.394950
C21	C24	1.491997
C21	C22	1.382147
C22	H31	1.080998
C23	H34	1.090865
C23	H32	1.090692
C23	H33	1.086700
C24	H36	1.090738
C24	H37	1.090120
C24	H35	1.087876
C25	H40	1.090357
C25	H39	1.089987
C25	H38	1.086207

Total SCF energy

	Value	Units
Total Energy	-1574.72189807	Eh
Nuclear Repulsion	2495.40011797	Eh
Electronic Energy	-4070.12201604	Eh
One Electron Energy	-7116.81287492	Eh
Two Electron Energy	3046.69085888	Eh
Potential Energy	-3143.84753582	Eh
Kinetic Energy	1569.12563775	Eh
Virial Ratio	2.00356648
Dispersion correction	-0.021616283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94879	-14.45780	1.49099
y	-11.34874	9.85109	-1.49764
z	-9.29056	7.36374	-1.92682
μ [Debye]			7.26911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72189807	Eh
Final Single Point Energy	-1574.74351435
Nuclear Repulsion	2495.40011797	Eh
Dispersion correction	-0.021616283	Eh

Report data

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