sulfometuron_CONF181_gas

Title:	sulfometuron_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426308
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_CONF181_gas
S	-1.396458	-0.080608	-1.722761
O	-1.219326	-1.514990	-1.796119
O	-1.875002	0.670864	-2.853868
O	-2.129456	-2.831409	1.179501
O	-0.470927	2.705364	-1.148483
O	-0.319272	-1.525539	1.041079
N	0.094629	0.496886	-1.254579
N	1.603620	2.099864	-0.507717
N	3.669337	1.900106	0.424158
N	2.483941	-0.034532	-0.239724
C	-2.454894	0.275085	-0.335744
C	-2.486633	-0.567755	0.774594
C	-3.315926	1.355008	-0.439030
C	-3.416388	-0.314544	1.774118
C	-4.218147	1.610380	0.582025
C	-4.271351	0.773544	1.683162
C	0.331149	1.820485	-0.990247
C	-1.507868	-1.679763	0.983074
C	2.621510	1.271257	-0.098776
C	4.661022	1.140083	0.857934
C	3.467504	-0.810112	0.211774
C	4.597452	-0.250891	0.778658
C	5.857834	1.826771	1.433580
C	3.269525	-2.282213	0.071073
C	-1.306594	-3.971168	1.397072
H	-3.282775	1.988390	-1.313294
H	-3.468579	-0.965731	2.636336
H	-4.884716	2.458445	0.506723
H	-4.983018	0.961834	2.475748
H	1.767506	3.081220	-0.339983
H	5.403405	-0.869062	1.148276
H	5.667382	2.889365	1.559017
H	6.129865	1.398184	2.398282
H	6.718860	1.707482	0.773738
H	4.074320	-2.847218	0.536372
H	2.320276	-2.570893	0.522559
H	3.219383	-2.556902	-0.983305
H	-0.669618	-4.163894	0.533815
H	-1.986362	-4.806237	1.539741
H	-0.680398	-3.854232	2.281971
H	0.800265	-0.186747	-0.950029

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	1.780624
S1	N7	1.666143
S1	O2	1.447138
S1	O3	1.439832
O4	C25	1.422494
O4	C18	1.323346
O5	C17	1.204730
O6	C18	1.199963
N7	C17	1.370302
N7	H41	1.028604
N8	C17	1.389270
N8	C19	1.374744
N8	H30	1.008986
N9	C19	1.329230
N9	C20	1.322587
N10	C21	1.331454
N10	C19	1.320559
C11	C12	1.394359
C11	C13	1.385019
C12	C18	1.495997
C12	C14	1.388383
C13	C15	1.386280
C13	H26	1.080097
C14	C16	1.386784
C14	H27	1.081752
C15	C16	1.384062
C15	H28	1.081295
C16	H29	1.081719
C20	C23	1.495081
C20	C22	1.394681
C21	C24	1.492003
C21	C22	1.382342
C22	H31	1.080885
C23	H34	1.091324
C23	H33	1.090109
C23	H32	1.086790
C24	H37	1.090725
C24	H36	1.090069
C24	H35	1.087855
C25	H40	1.090340
C25	H38	1.089997
C25	H39	1.086176

Total SCF energy

	Value	Units
Total Energy	-1574.72193260	Eh
Nuclear Repulsion	2493.38952456	Eh
Electronic Energy	-4068.11145716	Eh
One Electron Energy	-7112.79087783	Eh
Two Electron Energy	3044.67942066	Eh
Potential Energy	-3143.84683994	Eh
Kinetic Energy	1569.12490734	Eh
Virial Ratio	2.00356697
Dispersion correction	-0.021565633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.84350	-13.56484	1.27865
y	-8.40764	7.46864	-0.93901
z	13.18755	-10.83647	2.35108
μ [Debye]			7.20916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.7219326	Eh
Final Single Point Energy	-1574.74349823
Nuclear Repulsion	2493.38952456	Eh
Dispersion correction	-0.021565633	Eh

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