sulfosulfuron_CONF235_octanol

Title:	sulfosulfuron_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425760
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_CONF235_octanol
S	-0.575451	-1.719505	1.875804
S	-1.265442	1.629341	0.593549
O	-0.517361	-3.159353	1.667088
O	0.603485	-0.913147	1.580195
O	-0.853812	1.696158	1.978839
O	-2.039311	2.711399	0.026490
O	-0.859709	0.951203	-2.218498
O	5.731297	-0.656906	-2.266529
O	4.098183	1.312482	1.606034
N	-3.262364	-0.012928	-0.454656
N	-2.804942	-2.012440	0.435981
N	0.146309	1.452137	-0.250685
N	1.377463	0.676799	-2.058692
N	3.554114	0.024029	-2.171607
N	2.728515	1.014346	-0.197872
C	-2.141403	0.138410	0.336357
C	-1.907205	-1.126460	0.849114
C	-3.630715	-1.340086	-0.355001
C	-1.115803	-1.396202	3.547926
C	-3.955128	0.858629	-1.248390
C	-4.751954	-1.811446	-1.056351
C	-2.333917	-2.206050	3.940726
C	-5.037493	0.406758	-1.929314
C	-5.450691	-0.940982	-1.836530
C	0.151966	1.029164	-1.552599
C	2.605879	0.572978	-1.437212
C	4.741070	-0.099818	-1.593534
C	3.924074	0.887979	0.369660
C	5.000841	0.325342	-0.295918
C	5.483214	-1.138337	-3.584943
C	2.996110	1.889436	2.304820
H	-0.247905	-1.644320	4.165335
H	-1.283690	-0.321700	3.622943
H	-3.614573	1.877128	-1.299349
H	-5.020374	-2.853687	-0.957047
H	-2.573730	-1.986842	4.980566
H	-2.151426	-3.276210	3.861832
H	-3.208815	-1.953725	3.343108
H	-5.578690	1.105024	-2.550839
H	-6.317511	-1.275632	-2.389246
H	1.353753	0.341822	-3.013862
H	5.972521	0.218602	0.164292
H	4.713928	-1.911063	-3.593943
H	6.423661	-1.567260	-3.922118
H	5.193053	-0.334100	-4.261680
H	2.607761	2.770313	1.792288
H	3.388394	2.187640	3.273662
H	2.193443	1.167416	2.455328
H	1.032880	1.403098	0.276529

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	1.786756
S1	C17	1.783077
S1	O4	1.458591
S1	O3	1.456056
S2	C16	1.748236
S2	N12	1.654440
S2	O5	1.446697
S2	O6	1.446125
O7	C25	1.213666
O8	C30	1.425320
O8	C27	1.320537
O9	C31	1.426795
O9	C28	1.318764
N10	C18	1.380928
N10	C16	1.380275
N10	C20	1.367314
N11	C17	1.327242
N11	C18	1.326504
N12	C25	1.368911
N12	H49	1.032651
N13	C26	1.380588
N13	C25	1.371909
N13	H41	1.012483
N14	C27	1.326036
N14	C26	1.319026
N15	C28	1.329444
N15	C26	1.321291
C16	C17	1.384798
C18	C21	1.404012
C19	C22	1.514578
C19	H32	1.093619
C19	H33	1.090123
C20	C23	1.356230
C20	H34	1.075135
C21	C24	1.361844
C21	H35	1.080822
C22	H36	1.089417
C22	H38	1.089156
C22	H37	1.088471
C23	C24	1.412708
C23	H39	1.080168
C24	H40	1.081139
C27	C29	1.389982
C28	C29	1.385273
C29	H42	1.080439
C30	H43	1.090407
C30	H45	1.090396
C30	H44	1.087245
C31	H46	1.090618
C31	H48	1.090064
C31	H47	1.086953

Solvation input


CPCM Dielectric	-0.04782606Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21820894	Eh
Nuclear Repulsion	3821.04315476	Eh
Electronic Energy	-6093.26136370	Eh
One Electron Energy	-10720.85320943	Eh
Two Electron Energy	4627.59184573	Eh
Potential Energy	-4536.76051414	Eh
Kinetic Energy	2264.54230519	Eh
Virial Ratio	2.00338960
Dispersion correction	-0.030213861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.79606	-3.61513	-0.81908
y	-5.30332	5.62625	0.32293
z	4.98388	-5.65778	-0.67390
μ [Debye]			2.81820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21820894	Eh
Final Single Point Energy	-2272.2484228
CPCM Dielectric	-0.04782606	Eh
Nuclear Repulsion	3821.04315476	Eh
Dispersion correction	-0.030213861	Eh

Report data

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