sulfosulfuron_CONF266_gas

Title:	sulfosulfuron_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425776
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_CONF266_gas
S	-0.613905	-2.132479	1.293386
S	-1.379828	1.411810	0.906716
O	-0.543875	-3.490816	0.799433
O	0.538983	-1.250454	1.168466
O	-0.983208	1.117222	2.264247
O	-2.189822	2.569031	0.615021
O	-0.915082	1.518282	-1.987876
O	5.713431	0.164966	-2.375264
O	3.974820	0.779107	1.886044
N	-3.332775	0.053649	-0.538954
N	-2.900861	-2.100917	-0.115506
N	0.047303	1.493295	0.070204
N	1.325805	1.262217	-1.853576
N	3.517182	0.722987	-2.115408
N	2.642023	1.046117	0.051370
C	-2.203600	0.012558	0.249681
C	-1.980790	-1.336868	0.463290
C	-3.722658	-1.261119	-0.722705
C	-1.134222	-2.174865	3.008473
C	-4.006844	1.088816	-1.124067
C	-4.867272	-1.544839	-1.488109
C	-0.064024	-2.847064	3.852890
C	-5.109299	0.815342	-1.864338
C	-5.556345	-0.513472	-2.048011
C	0.073370	1.437148	-1.298825
C	2.545619	0.999387	-1.265117
C	4.699454	0.455805	-1.579534
C	3.829724	0.763252	0.576127
C	4.930096	0.458397	-0.209247
C	5.480690	0.111436	-3.773505
C	2.837935	1.042767	2.699293
H	-1.313602	-1.145922	3.317959
H	-2.075650	-2.725434	3.033160
H	-3.620848	2.080282	-0.970305
H	-5.154121	-2.578905	-1.609259
H	0.113179	-3.871753	3.532262
H	-0.388512	-2.870697	4.892067
H	0.876756	-2.301001	3.809553
H	-5.635860	1.639795	-2.321184
H	-6.438919	-0.704758	-2.641932
H	1.323959	1.201266	-2.860645
H	5.895083	0.228101	0.214941
H	6.435726	-0.153146	-4.219395
H	5.148739	1.072494	-4.166966
H	4.738045	-0.644545	-4.030331
H	2.423476	2.033673	2.507704
H	3.197974	1.003099	3.723871
H	2.058857	0.293779	2.557771
H	0.913164	1.255204	0.571802

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	1.792777
S1	C17	1.786178
S1	O4	1.456957
S1	O3	1.447057
S2	C16	1.751628
S2	N12	1.656229
S2	O5	1.444638
S2	O6	1.442337
O7	C25	1.207647
O8	C30	1.418489
O8	C27	1.321334
O9	C31	1.422462
O9	C28	1.318024
N10	C18	1.383614
N10	C16	1.377922
N10	C20	1.366857
N11	C17	1.328648
N11	C18	1.322612
N12	C25	1.370428
N12	H49	1.028593
N13	C25	1.380921
N13	C26	1.379605
N13	H41	1.008913
N14	C27	1.325260
N14	C26	1.320351
N15	C28	1.328915
N15	C26	1.320839
C16	C17	1.384277
C18	C21	1.405874
C19	C22	1.519939
C19	H33	1.090881
C19	H32	1.089350
C20	C23	1.355801
C20	H34	1.075007
C21	C24	1.360893
C21	H35	1.079932
C22	H37	1.088917
C22	H38	1.088637
C22	H36	1.088205
C23	C24	1.413978
C23	H39	1.079675
C24	H40	1.080865
C27	C29	1.389564
C28	C29	1.385845
C29	H42	1.078968
C30	H45	1.090407
C30	H44	1.090246
C30	H43	1.086699
C31	H46	1.091044
C31	H48	1.089942
C31	H47	1.086721

Total SCF energy

	Value	Units
Total Energy	-2272.18473865	Eh
Nuclear Repulsion	3823.92894939	Eh
Electronic Energy	-6096.11368804	Eh
One Electron Energy	-10725.28130846	Eh
Two Electron Energy	4629.16762042	Eh
Potential Energy	-4536.81925580	Eh
Kinetic Energy	2264.63451716	Eh
Virial Ratio	2.00333397
Dispersion correction	-0.030233281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07174	-8.32670	-0.25496
y	-5.67578	5.97605	0.30027
z	5.08560	-5.54378	-0.45817
μ [Debye]			1.53583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18473865	Eh
Final Single Point Energy	-2272.21497193
Nuclear Repulsion	3823.92894939	Eh
Dispersion correction	-0.030233281	Eh

Report data

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