sulfometuron_CONF176_water

Title:	sulfometuron_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426285
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_water
S	-1.598631	0.356625	1.612719
O	-2.220550	1.312559	2.505346
O	-1.445318	-1.023846	2.037576
O	-1.623251	-2.873672	-0.819898
O	-0.641948	2.857322	0.376671
O	-0.017994	-1.317295	-0.748412
N	-0.054699	0.852066	1.271302
N	1.477360	2.128376	0.092313
N	3.528368	1.554715	-0.723127
N	2.386201	0.084908	0.731552
C	-2.486336	0.370254	0.076941
C	-2.293109	-0.641614	-0.866141
C	-3.467108	1.332820	-0.097850
C	-3.109246	-0.670136	-1.987941
C	-4.260569	1.301289	-1.235070
C	-4.083691	0.300749	-2.174975
C	0.198253	2.000653	0.569222
C	-1.179488	-1.633606	-0.782585
C	2.504056	1.201022	0.040740
C	4.521882	0.679284	-0.822182
C	3.362557	-0.819676	0.613488
C	4.468579	-0.549396	-0.166694
C	5.695292	1.038828	-1.666992
C	3.186970	-2.098510	1.354348
C	-0.639802	-3.915478	-0.830778
H	-3.628757	2.100607	0.644069
H	-2.976957	-1.443525	-2.732381
H	-5.021782	2.055769	-1.374520
H	-4.705574	0.268025	-3.058680
H	1.640002	2.977225	-0.432638
H	5.269924	-1.267405	-0.268048
H	5.838137	0.299885	-2.456359
H	5.572693	2.017412	-2.124069
H	6.607540	1.044535	-1.069083
H	3.986458	-2.802933	1.137894
H	3.168476	-1.917302	2.429965
H	2.233594	-2.557692	1.088766
H	-1.195209	-4.847284	-0.864519
H	-0.030376	-3.889704	0.071951
H	0.002136	-3.842936	-1.707577
H	0.704377	0.146046	1.288483

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	1.773928
S1	N7	1.657031
S1	O3	1.452484
S1	O2	1.448232
O4	C25	1.432707
O4	C18	1.317604
O5	C17	1.215276
O6	C18	1.204279
N7	C17	1.369727
N7	H41	1.036801
N8	C19	1.384467
N8	C17	1.371084
N8	H30	1.011222
N9	C20	1.327879
N9	C19	1.325823
N10	C21	1.336219
N10	C19	1.317885
C11	C12	1.396645
C11	C13	1.385279
C12	C18	1.493714
C12	C14	1.387562
C13	C15	1.387027
C13	H26	1.079848
C14	C16	1.388216
C14	H27	1.081583
C15	C16	1.384120
C15	H28	1.080801
C16	H29	1.081085
C20	C23	1.489922
C20	C22	1.393614
C21	C24	1.488328
C21	C22	1.380225
C22	H31	1.080724
C23	H34	1.090745
C23	H32	1.090661
C23	H33	1.087003
C24	H37	1.091012
C24	H36	1.090931
C24	H35	1.087311
C25	H39	1.089488
C25	H40	1.089093
C25	H38	1.085301

Solvation input


CPCM Dielectric	-0.04921387Eh
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	-1574.74639642	Eh
Nuclear Repulsion	2519.73453776	Eh
Electronic Energy	-4094.48093418	Eh
One Electron Energy	-7167.00872725	Eh
Two Electron Energy	3072.52779307	Eh
Potential Energy	-3143.84251841	Eh
Kinetic Energy	1569.09612199	Eh
Virial Ratio	2.00360097
Dispersion correction	-0.022351273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25987	-13.95746	2.30241
y	-11.86615	9.49720	-2.36896
z	-9.62932	6.61394	-3.01538
μ [Debye]			11.36885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74639642	Eh
Final Single Point Energy	-1574.76874769
CPCM Dielectric	-0.04921387	Eh
Nuclear Repulsion	2519.73453776	Eh
Dispersion correction	-0.022351273	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License