sulfosulfuron_CONF232_gas

Title:	sulfosulfuron_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425807
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_CONF232_gas
S	-0.588869	-2.110438	1.590765
S	-1.305601	1.397993	0.915920
O	-0.582415	-3.521746	1.267062
O	0.589377	-1.291281	1.341478
O	-0.881354	1.192655	2.281777
O	-2.119349	2.537030	0.569279
O	-0.906090	1.370178	-1.986278
O	5.729478	0.142304	-2.554026
O	4.131114	0.849385	1.746281
N	-3.239858	-0.042864	-0.472754
N	-2.829796	-2.166511	0.102617
N	0.108057	1.420143	0.046558
N	1.337375	1.143875	-1.907232
N	3.529889	0.653150	-2.231089
N	2.721168	1.013440	-0.043387
C	-2.143224	-0.035236	0.362396
C	-1.931937	-1.368806	0.670387
C	-3.621778	-1.367012	-0.593074
C	-1.087048	-1.920593	3.303284
C	-3.892073	0.954408	-1.142093
C	-4.727499	-1.700225	-1.394149
C	-2.332367	-2.718894	3.636383
C	-4.958355	0.633230	-1.915709
C	-5.391261	-0.706262	-2.045284
C	0.100805	1.320350	-1.320805
C	2.582114	0.928972	-1.353854
C	4.737323	0.432896	-1.731408
C	3.936633	0.785022	0.444507
C	5.016715	0.487155	-0.371476
C	5.450186	0.035857	-3.940504
C	3.018626	1.102969	2.595616
H	-0.218876	-2.264996	3.871597
H	-1.204470	-0.853080	3.482834
H	-3.518614	1.955762	-1.026217
H	-5.005749	-2.740939	-1.469344
H	-2.571722	-2.588104	4.691013
H	-2.187985	-3.780147	3.448587
H	-3.194553	-2.385629	3.060117
H	-5.466718	1.427759	-2.441149
H	-6.242856	-0.936375	-2.669872
H	1.304709	1.054803	-2.911755
H	6.003039	0.299190	0.023636
H	4.716558	-0.744317	-4.146050
H	6.395192	-0.223373	-4.410552
H	5.083580	0.975692	-4.354234
H	2.562767	2.072061	2.387093
H	3.420434	1.111752	3.605133
H	2.262046	0.322726	2.512147
H	0.984047	1.207112	0.539288

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	1.793584
S1	C17	1.789119
S1	O4	1.456512
S1	O3	1.447969
S2	C16	1.749899
S2	N12	1.659732
S2	O5	1.444893
S2	O6	1.442134
O7	C25	1.207963
O8	C30	1.418329
O8	C27	1.321180
O9	C31	1.422429
O9	C28	1.317794
N10	C18	1.383368
N10	C16	1.378456
N10	C20	1.366730
N11	C17	1.328475
N11	C18	1.323034
N12	C25	1.371019
N12	H49	1.027387
N13	C25	1.379908
N13	C26	1.379052
N13	H41	1.008993
N14	C27	1.325175
N14	C26	1.320567
N15	C28	1.329500
N15	C26	1.320528
C16	C17	1.384886
C18	C21	1.405479
C19	C22	1.516265
C19	H32	1.093305
C19	H33	1.088857
C20	C23	1.355948
C20	H34	1.074992
C21	C24	1.361073
C21	H35	1.079890
C22	H36	1.089331
C22	H38	1.089272
C22	H37	1.087369
C23	C24	1.413661
C23	H39	1.079721
C24	H40	1.080868
C27	C29	1.389395
C28	C29	1.386048
C29	H42	1.079018
C30	H43	1.090473
C30	H45	1.090350
C30	H44	1.086822
C31	H46	1.091068
C31	H48	1.090027
C31	H47	1.086578

Total SCF energy

	Value	Units
Total Energy	-2272.18522430	Eh
Nuclear Repulsion	3816.60222667	Eh
Electronic Energy	-6088.78745097	Eh
One Electron Energy	-10710.59485498	Eh
Two Electron Energy	4621.80740401	Eh
Potential Energy	-4536.80694080	Eh
Kinetic Energy	2264.62171651	Eh
Virial Ratio	2.00333985
Dispersion correction	-0.030199766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16686	-3.48022	-0.31336
y	-5.01809	5.39516	0.37707
z	3.63970	-4.28673	-0.64703
μ [Debye]			2.06344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.1852243	Eh
Final Single Point Energy	-2272.21542406
Nuclear Repulsion	3816.60222667	Eh
Dispersion correction	-0.030199766	Eh

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