sulfosulfuron_CONF245_gas

Title:	sulfosulfuron_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425794
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_CONF245_gas
S	-0.938216	-0.985784	2.387095
S	-1.333531	1.838622	0.191725
O	0.337450	-0.515035	1.861007
O	-1.450431	-0.495633	3.648938
O	-0.990305	2.209651	1.539449
O	-2.020371	2.751904	-0.688069
O	-0.817090	0.500584	-2.366003
O	3.992166	1.387388	1.586428
O	5.830004	-0.794696	-2.076089
N	-3.349485	0.049384	-0.545939
N	-3.101385	-1.626801	0.912140
N	0.111110	1.385888	-0.491476
N	1.409160	0.279855	-2.067146
N	2.685668	0.867230	-0.213706
N	3.615098	-0.252261	-2.072247
C	-2.264098	0.356138	0.246203
C	-2.158457	-0.708478	1.116406
C	-3.826704	-1.167244	-0.095848
C	-0.878784	-2.779623	2.451932
C	-3.917524	0.695547	-1.606500
C	-4.944109	-1.746908	-0.718966
C	-0.287465	-3.408325	1.206672
C	-4.995368	0.136527	-2.210634
C	-5.524014	-1.096096	-1.764975
C	0.156192	0.716114	-1.682938
C	2.620267	0.309344	-1.409168
C	3.871161	0.856056	0.388957
C	4.792943	-0.247926	-1.465274
C	4.995473	0.302886	-0.206444
C	2.836223	1.910449	2.236219
C	5.635181	-1.364757	-3.359835
H	-0.267437	-2.974299	3.336721
H	-1.890625	-3.126112	2.657435
H	-3.470961	1.624262	-1.913968
H	-5.305239	-2.693220	-0.344248
H	-0.220923	-4.487133	1.343928
H	0.713810	-3.032529	1.007455
H	-0.909318	-3.228420	0.331557
H	-5.439213	0.653748	-3.047883
H	-6.385778	-1.520117	-2.260933
H	1.426704	-0.188771	-2.960220
H	5.958804	0.296023	0.279536
H	3.183270	2.264370	3.202838
H	2.072294	1.148123	2.382099
H	2.408859	2.748826	1.684307
H	6.604748	-1.755420	-3.657022
H	5.304542	-0.622389	-4.086931
H	4.907528	-2.176426	-3.337151
H	0.944641	1.363465	0.108413

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	1.795994
S1	C17	1.783406
S1	O3	1.457977
S1	O4	1.447363
S2	C16	1.751194
S2	N12	1.660939
S2	O6	1.442176
S2	O5	1.439384
O7	C25	1.208432
O8	C30	1.425491
O8	C27	1.315634
O9	C31	1.418072
O9	C28	1.321949
N10	C18	1.382210
N10	C16	1.378279
N10	C20	1.365644
N11	C17	1.331974
N11	C18	1.324130
N12	C25	1.367557
N12	H49	1.027202
N13	C25	1.381255
N13	C26	1.378617
N13	H41	1.008712
N14	C27	1.329933
N14	C26	1.320850
N15	C28	1.325049
N15	C26	1.320895
C16	C17	1.379065
C18	C21	1.404593
C19	C22	1.515123
C19	H32	1.092930
C19	H33	1.089086
C20	C23	1.356182
C20	H34	1.075391
C21	C24	1.361610
C21	H35	1.079970
C22	H36	1.089538
C22	H38	1.088528
C22	H37	1.087870
C23	C24	1.413307
C23	H39	1.079584
C24	H40	1.080928
C27	C29	1.387291
C28	C29	1.388908
C29	H42	1.078995
C30	H45	1.090928
C30	H44	1.089041
C30	H43	1.086303
C31	H47	1.090459
C31	H48	1.090321
C31	H46	1.086737

Total SCF energy

	Value	Units
Total Energy	-2272.18541516	Eh
Nuclear Repulsion	3829.60802865	Eh
Electronic Energy	-6101.79344381	Eh
One Electron Energy	-10736.58162328	Eh
Two Electron Energy	4634.78817947	Eh
Potential Energy	-4536.82990327	Eh
Kinetic Energy	2264.64448811	Eh
Virial Ratio	2.00332985
Dispersion correction	-0.030070256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63775	-9.38135	0.25641
y	-15.22748	13.29042	-1.93706
z	-4.56827	2.72498	-1.84329
μ [Debye]			6.82777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18541516	Eh
Final Single Point Energy	-2272.21548542
Nuclear Repulsion	3829.60802865	Eh
Dispersion correction	-0.030070256	Eh

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