sulfosulfuron_CONF253_water

Title:	sulfosulfuron_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425697
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_CONF253_water
S	-0.972083	1.243330	2.308285
S	-1.159964	-1.686050	0.164387
O	0.324788	0.748281	1.854650
O	-1.124409	2.676393	2.532377
O	-1.790603	-2.687267	-0.667906
O	-0.758087	-2.039615	1.509049
O	-0.788208	-0.331760	-2.394220
O	4.188389	-1.270789	1.300525
O	5.808487	1.317107	-2.192673
N	-3.332510	-0.091558	-0.549751
N	-3.193354	1.628806	0.874784
N	0.234407	-1.149394	-0.546054
N	1.425448	0.040098	-2.146800
N	2.793909	-0.627470	-0.393218
N	3.609106	0.683049	-2.178107
C	-2.213382	-0.296509	0.232802
C	-2.181097	0.795476	1.081453
C	-3.894315	1.093333	-0.118234
C	-1.484202	0.381040	3.787637
C	-3.867681	-0.792670	-1.595675
C	-5.053517	1.585303	-0.736418
C	-0.507298	0.657059	4.916269
C	-4.985844	-0.318459	-2.198688
C	-5.594313	0.881975	-1.770183
C	0.224680	-0.477929	-1.737569
C	2.663436	0.025181	-1.533850
C	4.002246	-0.628953	0.161310
C	4.808537	0.675036	-1.611461
C	5.080145	0.017627	-0.417807
C	3.074746	-1.906750	1.929006
C	5.563562	2.049841	-3.390752
H	-2.488336	0.740064	4.017621
H	-1.540969	-0.678990	3.545293
H	-3.382119	-1.701983	-1.899864
H	-5.477906	2.512179	-0.378526
H	-0.440524	1.718418	5.149028
H	0.488729	0.279673	4.691969
H	-0.862725	0.145006	5.808770
H	-5.401000	-0.880676	-3.021915
H	-6.484435	1.239827	-2.267884
H	1.384884	0.541885	-3.025243
H	6.061691	0.019812	0.033132
H	3.474771	-2.382509	2.819994
H	2.628076	-2.667712	1.289104
H	2.316815	-1.181404	2.223500
H	6.516319	2.498835	-3.657973
H	4.828393	2.839151	-3.236313
H	5.234523	1.400831	-4.201538
H	1.112064	-1.169047	-0.003229

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	1.787258
S1	C17	1.779720
S1	O3	1.460388
S1	O4	1.458455
S2	C16	1.745049
S2	N12	1.654387
S2	O6	1.447283
S2	O5	1.446670
O7	C25	1.215935
O8	C30	1.428158
O8	C27	1.320762
O9	C31	1.425581
O9	C28	1.322862
N10	C16	1.380884
N10	C18	1.380507
N10	C20	1.368182
N11	C18	1.328218
N11	C17	1.327334
N12	C25	1.367724
N12	H49	1.032147
N13	C26	1.381501
N13	C25	1.370279
N13	H41	1.012471
N14	C27	1.329504
N14	C26	1.320613
N15	C28	1.326569
N15	C26	1.319905
C16	C17	1.383359
C18	C21	1.402831
C19	C22	1.518005
C19	H32	1.090906
C19	H33	1.088860
C20	C23	1.356020
C20	H34	1.074780
C21	C24	1.362278
C21	H35	1.080413
C22	H36	1.088631
C22	H38	1.088616
C22	H37	1.088485
C23	C24	1.412407
C23	H39	1.079882
C24	H40	1.080778
C27	C29	1.383947
C28	C29	1.389521
C29	H42	1.080177
C30	H44	1.089978
C30	H45	1.089639
C30	H43	1.086382
C31	H47	1.089649
C31	H48	1.089429
C31	H46	1.086623

Solvation input


CPCM Dielectric	-0.05803830Eh
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	-2272.21819336	Eh
Nuclear Repulsion	3794.92508429	Eh
Electronic Energy	-6067.14327765	Eh
One Electron Energy	-10668.73306922	Eh
Two Electron Energy	4601.58979157	Eh
Potential Energy	-4536.74418888	Eh
Kinetic Energy	2264.52599552	Eh
Virial Ratio	2.00339682
Dispersion correction	-0.029476903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54061	-8.13006	-0.58945
y	2.50742	-3.02427	-0.51685
z	6.85780	-7.86691	-1.00912
μ [Debye]			3.24803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21819336	Eh
Final Single Point Energy	-2272.24767026
CPCM Dielectric	-0.0580383	Eh
Nuclear Repulsion	3794.92508429	Eh
Dispersion correction	-0.029476903	Eh

Report data

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