sulfosulfuron_CONF263_water

Title:	sulfosulfuron_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425687
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_CONF263_water
S	-0.745434	-2.334164	1.306604
S	-0.928628	-0.458752	-1.809182
O	0.524897	-1.771216	0.857323
O	-0.986309	-2.442918	2.740455
O	-1.572629	0.191436	-2.929996
O	-0.302096	-1.748913	-2.000644
O	-1.084018	2.229542	-0.702007
O	5.169424	3.147234	1.785320
O	4.446631	-0.743934	-0.636484
N	-3.322101	0.050566	-0.485173
N	-3.161303	-1.189695	1.370020
N	0.285680	0.501839	-1.223567
N	1.074224	2.347578	-0.053571
N	3.115465	2.754101	0.860112
N	2.751740	0.768596	-0.362369
C	-2.092571	-0.577432	-0.516614
C	-2.053994	-1.319866	0.650221
C	-3.934986	-0.356841	0.682069
C	-0.997063	-3.934908	0.556926
C	-3.923284	0.941271	-1.331801
C	-5.212368	0.124421	1.006655
C	0.116537	-4.881908	0.966799
C	-5.157178	1.409451	-1.021548
C	-5.818021	1.000971	0.157493
C	0.021602	1.724434	-0.668061
C	2.373596	1.925828	0.150251
C	4.367829	2.373496	1.073071
C	4.011446	0.402244	-0.144188
C	4.892318	1.183919	0.583203
C	4.662191	4.368098	2.319007
C	3.544748	-1.578019	-1.363123
H	-1.975324	-4.281229	0.891468
H	-1.030303	-3.789298	-0.522071
H	-3.395877	1.235818	-2.220321
H	-5.674816	-0.211148	1.923432
H	-0.085546	-5.856828	0.527036
H	0.168821	-5.011187	2.046383
H	1.086164	-4.548746	0.602321
H	-5.623533	2.108804	-1.699440
H	-6.800802	1.389990	0.382717
H	0.845015	3.245923	0.353289
H	5.914771	0.885481	0.762851
H	4.351882	5.053956	1.531474
H	5.486760	4.809605	2.871805
H	3.828327	4.195291	2.998344
H	4.133871	-2.430738	-1.689001
H	3.138440	-1.070997	-2.238132
H	2.730099	-1.930356	-0.731575
H	1.221503	0.092380	-1.077750

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	1.785417
S1	C17	1.781002
S1	O3	1.460310
S1	O4	1.458004
S2	C16	1.743439
S2	N12	1.655362
S2	O6	1.446968
S2	O5	1.446964
O7	C25	1.216011
O8	C30	1.425698
O8	C27	1.322318
O9	C31	1.427268
O9	C28	1.321161
N10	C16	1.380983
N10	C18	1.379878
N10	C20	1.368048
N11	C18	1.328724
N11	C17	1.327098
N12	C25	1.368599
N12	H49	1.031835
N13	C26	1.381226
N13	C25	1.368912
N13	H41	1.012470
N14	C27	1.326132
N14	C26	1.319207
N15	C28	1.329916
N15	C26	1.320969
C16	C17	1.383546
C18	C21	1.403094
C19	C22	1.518193
C19	H32	1.090345
C19	H33	1.089285
C20	C23	1.355708
C20	H34	1.074423
C21	C24	1.362436
C21	H35	1.080252
C22	H37	1.088553
C22	H36	1.088438
C22	H38	1.088126
C23	C24	1.411987
C23	H39	1.079870
C24	H40	1.080704
C27	C29	1.389299
C28	C29	1.384214
C29	H42	1.080161
C30	H43	1.089450
C30	H45	1.089353
C30	H44	1.086475
C31	H47	1.089862
C31	H48	1.089333
C31	H46	1.086459

Solvation input


CPCM Dielectric	-0.05768686Eh
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	-2272.21814835	Eh
Nuclear Repulsion	3798.34839863	Eh
Electronic Energy	-6070.56654699	Eh
One Electron Energy	-10675.58528569	Eh
Two Electron Energy	4605.01873871	Eh
Potential Energy	-4536.75822708	Eh
Kinetic Energy	2264.54007872	Eh
Virial Ratio	2.00339056
Dispersion correction	-0.029497217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88392	-8.61504	-0.73113
y	-5.39257	6.27532	0.88276
z	3.94829	-4.52435	-0.57607
μ [Debye]			3.26070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21814835	Eh
Final Single Point Energy	-2272.24764557
CPCM Dielectric	-0.05768686	Eh
Nuclear Repulsion	3798.34839863	Eh
Dispersion correction	-0.029497217	Eh

Report data

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