sulfometuron_CONF187_gas

Title:	sulfometuron_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426302
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_CONF187_gas
S	-1.568905	0.311111	1.529825
O	-2.142989	1.302770	2.401016
O	-1.420121	-1.065133	1.952702
O	-2.079870	-3.049057	-0.604164
O	-0.541808	2.904091	0.447389
O	-0.250761	-1.765275	-0.707748
N	-0.030080	0.772774	1.084060
N	1.569830	2.176150	0.147292
N	3.710126	1.786091	-0.516542
N	2.434913	0.038229	0.436550
C	-2.477528	0.321177	-0.000150
C	-2.406784	-0.761607	-0.874922
C	-3.320219	1.391404	-0.251413
C	-3.213219	-0.757023	-2.004642
C	-4.099131	1.392152	-1.398075
C	-4.047992	0.318061	-2.269915
C	0.254454	2.007272	0.560697
C	-1.443851	-1.892990	-0.695130
C	2.607250	1.282061	0.028413
C	4.725363	0.954163	-0.677385
C	3.444417	-0.812719	0.262301
C	4.632131	-0.385773	-0.301252
C	5.979222	1.500914	-1.281212
C	3.210787	-2.218971	0.702799
C	-1.275227	-4.206544	-0.413157
H	-3.367944	2.214955	0.445883
H	-3.184490	-1.595134	-2.688156
H	-4.752191	2.229797	-1.600684
H	-4.663102	0.310112	-3.159677
H	1.766460	3.097458	-0.214056
H	5.459702	-1.065765	-0.447148
H	6.263296	0.932736	-2.167641
H	5.847890	2.543015	-1.560000
H	6.808387	1.431153	-0.575752
H	4.044169	-2.869396	0.445908
H	3.064255	-2.256252	1.783060
H	2.300417	-2.602818	0.242374
H	-1.965681	-5.043317	-0.359923
H	-0.711508	-4.140227	0.517340
H	-0.581255	-4.357436	-1.240445
H	0.686971	0.039950	1.003359

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	1.779472
S1	N7	1.667280
S1	O3	1.447415
S1	O2	1.439421
O4	C25	1.422572
O4	C18	1.322606
O5	C17	1.204639
O6	C18	1.199973
N7	C17	1.370713
N7	H41	1.028448
N8	C17	1.389114
N8	C19	1.374688
N8	H30	1.008982
N9	C19	1.329420
N9	C20	1.322377
N10	C21	1.331756
N10	C19	1.320376
C11	C12	1.393790
C11	C13	1.385152
C12	C18	1.496527
C12	C14	1.388029
C13	C15	1.386196
C13	H26	1.080155
C14	C16	1.386730
C14	H27	1.081872
C15	C16	1.384338
C15	H28	1.081289
C16	H29	1.081712
C20	C23	1.495228
C20	C22	1.394846
C21	C24	1.492034
C21	C22	1.382223
C22	H31	1.080994
C23	H34	1.090896
C23	H32	1.090541
C23	H33	1.086713
C24	H36	1.090791
C24	H37	1.090001
C24	H35	1.087921
C25	H40	1.090308
C25	H39	1.089955
C25	H38	1.086163

Total SCF energy

	Value	Units
Total Energy	-1574.72195194	Eh
Nuclear Repulsion	2494.14025261	Eh
Electronic Energy	-4068.86220455	Eh
One Electron Energy	-7114.26649373	Eh
Two Electron Energy	3045.40428918	Eh
Potential Energy	-3143.84602195	Eh
Kinetic Energy	1569.12407002	Eh
Virial Ratio	2.00356752
Dispersion correction	-0.021632947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.85687	-14.38505	1.47182
y	-11.12955	9.68023	-1.44932
z	-9.29654	7.38084	-1.91570
μ [Debye]			7.16078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72195194	Eh
Final Single Point Energy	-1574.74358488
Nuclear Repulsion	2494.14025261	Eh
Dispersion correction	-0.021632947	Eh

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