sulfosulfuron_CONF220_water

Title:	sulfosulfuron_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425724
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_CONF220_water
S	-0.255844	-1.547978	1.209574
S	-1.413087	1.757214	0.315282
O	0.597778	-1.877948	0.068874
O	0.195341	-0.523747	2.147961
O	-1.168758	2.132126	1.689977
O	-2.087324	2.688005	-0.563793
O	-0.731600	0.675286	-2.302933
O	3.880550	1.629870	1.842065
O	5.767928	-1.007856	-1.480931
N	-3.512866	0.040254	-0.321316
N	-2.709746	-1.975925	0.216683
N	0.072245	1.364706	-0.296501
N	1.485070	0.492322	-1.925609
N	2.668480	1.079999	-0.017138
N	3.621751	-0.257102	-1.711214
C	-2.262355	0.231416	0.232203
C	-1.828633	-1.039854	0.551675
C	-3.738732	-1.321612	-0.309266
C	-0.629559	-3.040247	2.112130
C	-4.451331	0.913435	-0.800924
C	-4.942640	-1.835404	-0.813416
C	-1.456148	-2.788507	3.354676
C	-5.615420	0.420849	-1.290807
C	-5.870713	-0.968239	-1.305786
C	0.213077	0.835340	-1.556998
C	2.639664	0.436404	-1.169835
C	3.797749	1.006833	0.679343
C	4.743019	-0.319885	-1.006795
C	4.900235	0.303998	0.224666
C	2.760109	2.382819	2.305514
C	5.627020	-1.694504	-2.723002
H	-1.105552	-3.730142	1.416995
H	0.357666	-3.441729	2.356478
H	-4.234265	1.965915	-0.760300
H	-5.097235	-2.904433	-0.795803
H	-0.944446	-2.130370	4.053204
H	-1.619689	-3.741283	3.855342
H	-2.432727	-2.365918	3.124831
H	-6.349317	1.118575	-1.665612
H	-6.805963	-1.336975	-1.702026
H	1.541076	0.036778	-2.828422
H	5.818229	0.244057	0.789547
H	2.502302	3.186605	1.617102
H	3.068016	2.811738	3.254799
H	1.890213	1.748070	2.469138
H	6.578400	-2.191013	-2.891395
H	5.432013	-1.007167	-3.544753
H	4.836632	-2.442495	-2.681110
H	0.913870	1.480228	0.289208

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	1.783574
S1	C17	1.778957
S1	O3	1.462446
S1	O4	1.460543
S2	C16	1.748204
S2	N12	1.653648
S2	O6	1.446976
S2	O5	1.445698
O7	C25	1.214270
O8	C30	1.427272
O8	C27	1.321724
O9	C31	1.426212
O9	C28	1.322327
N10	C16	1.380835
N10	C18	1.380522
N10	C20	1.368644
N11	C17	1.328461
N11	C18	1.327991
N12	C25	1.374378
N12	H49	1.031859
N13	C26	1.381090
N13	C25	1.368028
N13	H41	1.012782
N14	C27	1.328792
N14	C26	1.320513
N15	C28	1.325666
N15	C26	1.318536
C16	C17	1.380690
C18	C21	1.402692
C19	C22	1.513454
C19	H33	1.093392
C19	H32	1.088916
C20	C23	1.355629
C20	H34	1.075399
C21	C24	1.362249
C21	H35	1.080293
C22	H37	1.088666
C22	H38	1.088631
C22	H36	1.087623
C23	C24	1.412432
C23	H39	1.079771
C24	H40	1.080585
C27	C29	1.384263
C28	C29	1.389404
C29	H42	1.079535
C30	H43	1.089242
C30	H45	1.089219
C30	H44	1.086241
C31	H48	1.089017
C31	H47	1.088914
C31	H46	1.086279

Solvation input


CPCM Dielectric	-0.05854963Eh
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	-2272.21546674	Eh
Nuclear Repulsion	3866.88243621	Eh
Electronic Energy	-6139.09790295	Eh
One Electron Energy	-10813.92886280	Eh
Two Electron Energy	4674.83095985	Eh
Potential Energy	-4536.76420696	Eh
Kinetic Energy	2264.54874023	Eh
Virial Ratio	2.00338554
Dispersion correction	-0.031013523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10858	-5.40578	-1.29720
y	-11.35595	9.33837	-2.01758
z	5.82118	-5.95318	-0.13199
μ [Debye]			6.10601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21546674	Eh
Final Single Point Energy	-2272.24648026
CPCM Dielectric	-0.05854963	Eh
Nuclear Repulsion	3866.88243621	Eh
Dispersion correction	-0.031013523	Eh

Report data

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