sulfosulfuron_CONF240_water

Title:	sulfosulfuron_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425708
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF240_water
S	-0.501251	-2.188250	1.305281
S	-1.291823	1.353985	0.994591
O	-0.459487	-3.542391	0.764668
O	0.679820	-1.342450	1.152680
O	-0.845005	1.040932	2.336142
O	-2.109039	2.526922	0.774226
O	-0.929748	1.512358	-1.897281
O	5.699992	0.163179	-2.458490
O	4.086624	0.958288	1.820266
N	-3.273345	0.013969	-0.435172
N	-2.746682	-2.140551	-0.141988
N	0.104825	1.468177	0.118415
N	1.316766	1.276288	-1.851035
N	3.504033	0.731087	-2.164301
N	2.693774	1.132808	0.014598
C	-2.133344	-0.027604	0.343884
C	-1.861362	-1.377085	0.487079
C	-3.608523	-1.297817	-0.700229
C	-0.966609	-2.264106	3.027006
C	-4.005443	1.051487	-0.944425
C	-4.739017	-1.589481	-1.478239
C	-2.234000	-3.056737	3.266846
C	-5.099089	0.774510	-1.697075
C	-5.480325	-0.557631	-1.969771
C	0.095852	1.429582	-1.249572
C	2.559116	1.035927	-1.295619
C	4.703385	0.486568	-1.652353
C	3.900094	0.882025	0.514335
C	4.974708	0.545717	-0.290349
C	5.455562	0.058494	-3.859495
C	2.978954	1.279418	2.662465
H	-0.101264	-2.720147	3.516282
H	-1.050547	-1.236872	3.378208
H	-3.690829	2.054436	-0.720573
H	-4.986034	-2.624470	-1.665666
H	-2.407610	-3.103626	4.340882
H	-2.155094	-4.077478	2.898479
H	-3.104940	-2.582860	2.816821
H	-5.672896	1.601346	-2.088462
H	-6.356755	-0.752745	-2.571176
H	1.276851	1.216723	-2.860936
H	5.955755	0.340890	0.112669
H	5.139453	1.009769	-4.286240
H	4.709846	-0.704064	-4.081646
H	6.404969	-0.232621	-4.300093
H	2.208087	0.510197	2.617493
H	2.546636	2.248215	2.412409
H	3.380372	1.319193	3.671420
H	1.006294	1.315943	0.599585

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	C19	1.785119
S1	C17	1.782511
S1	O4	1.460683
S1	O3	1.458665
S2	C16	1.743664
S2	N12	1.652680
S2	O5	1.448243
S2	O6	1.446438
O7	C25	1.215827
O8	C30	1.426015
O8	C27	1.321992
O9	C31	1.428060
O9	C28	1.321388
N10	C16	1.381397
N10	C18	1.379631
N10	C20	1.368119
N11	C18	1.328384
N11	C17	1.327553
N12	C25	1.368561
N12	H49	1.033124
N13	C26	1.381917
N13	C25	1.369631
N13	H41	1.012443
N14	C27	1.326773
N14	C26	1.319244
N15	C28	1.329600
N15	C26	1.320677
C16	C17	1.384044
C18	C21	1.402991
C19	C22	1.513957
C19	H32	1.093703
C19	H33	1.088852
C20	C23	1.356193
C20	H34	1.074709
C21	C24	1.362298
C21	H35	1.080439
C22	H36	1.088987
C22	H38	1.088861
C22	H37	1.088041
C23	C24	1.412198
C23	H39	1.079859
C24	H40	1.080688
C27	C29	1.390025
C28	C29	1.383985
C29	H42	1.080199
C30	H43	1.089477
C30	H44	1.089467
C30	H45	1.086392
C31	H47	1.089952
C31	H46	1.089935
C31	H48	1.086604

Solvation input


CPCM Dielectric	-0.05805621Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2272.21758744	Eh
Nuclear Repulsion	3822.23375176	Eh
Electronic Energy	-6094.45133921	Eh
One Electron Energy	-10723.42156789	Eh
Two Electron Energy	4628.97022869	Eh
Potential Energy	-4536.75159063	Eh
Kinetic Energy	2264.53400319	Eh
Virial Ratio	2.00339301
Dispersion correction	-0.030312541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04636	-3.94752	-0.90116
y	-5.64186	6.29963	0.65777
z	3.61329	-4.15046	-0.53717
μ [Debye]			3.14743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21758744	Eh
Final Single Point Energy	-2272.24789998
CPCM Dielectric	-0.05805621	Eh
Nuclear Repulsion	3822.23375176	Eh
Dispersion correction	-0.030312541	Eh

Report data

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