sulfosulfuron_CONF251_gas

Title:	sulfosulfuron_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425790
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_CONF251_gas
S	-0.858261	1.353200	2.207760
S	-1.220474	-1.726847	0.313570
O	0.396277	0.770509	1.749924
O	-0.966073	2.783113	2.402907
O	-1.926167	-2.742095	-0.428339
O	-0.822518	-1.962826	1.681889
O	-0.814925	-0.684693	-2.391819
O	4.124469	-0.961141	1.490823
O	5.669137	1.258322	-2.281583
N	-3.281424	-0.070307	-0.555871
N	-3.088667	1.736094	0.752632
N	0.193353	-1.334820	-0.462857
N	1.399623	-0.314574	-2.169561
N	2.751654	-0.671064	-0.311486
N	3.532774	0.460516	-2.230102
C	-2.184605	-0.268257	0.254670
C	-2.110912	0.879642	1.025161
C	-3.798156	1.164811	-0.207091
C	-1.381774	0.539491	3.717997
C	-3.829369	-0.818859	-1.559702
C	-4.935305	1.653852	-0.873075
C	-0.381333	0.817138	4.827566
C	-4.924509	-0.345900	-2.204127
C	-5.493204	0.902322	-1.861265
C	0.181654	-0.779734	-1.715957
C	2.612764	-0.175870	-1.528239
C	3.933061	-0.496711	0.272912
C	4.707057	0.621439	-1.637704
C	4.981109	0.154585	-0.358350
C	3.040974	-1.588472	2.165872
C	5.393367	1.770084	-3.575419
H	-2.369159	0.940392	3.951236
H	-1.468735	-0.524436	3.504933
H	-3.354472	-1.753546	-1.797199
H	-5.320617	2.619015	-0.579402
H	0.600551	0.415620	4.584023
H	-0.720372	0.336586	5.743918
H	-0.284034	1.883412	5.022296
H	-5.348904	-0.943378	-2.997005
H	-6.364649	1.258429	-2.392460
H	1.362098	0.101203	-3.088120
H	5.939652	0.297447	0.115882
H	2.200715	-0.907559	2.299991
H	3.432641	-1.877519	3.137326
H	2.700890	-2.482272	1.640439
H	5.134520	0.977713	-4.278316
H	6.309394	2.256969	-3.899189
H	4.581590	2.497790	-3.557869
H	1.043473	-1.222482	0.103515

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	1.793601
S1	C17	1.786598
S1	O3	1.457055
S1	O4	1.447189
S2	C16	1.749429
S2	N12	1.659949
S2	O6	1.444421
S2	O5	1.441929
O7	C25	1.207887
O8	C30	1.422391
O8	C27	1.317437
O9	C31	1.418436
O9	C28	1.321287
N10	C18	1.383537
N10	C16	1.378105
N10	C20	1.366840
N11	C17	1.328076
N11	C18	1.323181
N12	C25	1.370590
N12	H49	1.027668
N13	C25	1.380427
N13	C26	1.379219
N13	H41	1.008974
N14	C27	1.329527
N14	C26	1.320983
N15	C28	1.325056
N15	C26	1.320612
C16	C17	1.384471
C18	C21	1.405633
C19	C22	1.519577
C19	H32	1.090895
C19	H33	1.088531
C20	C23	1.355841
C20	H34	1.074975
C21	C24	1.361091
C21	H35	1.079930
C22	H37	1.088843
C22	H36	1.088405
C22	H38	1.088268
C23	C24	1.413869
C23	H39	1.079697
C24	H40	1.080924
C27	C29	1.386031
C28	C29	1.389174
C29	H42	1.078939
C30	H45	1.091153
C30	H43	1.089801
C30	H44	1.086588
C31	H46	1.090375
C31	H48	1.090342
C31	H47	1.086733

Total SCF energy

	Value	Units
Total Energy	-2272.18493629	Eh
Nuclear Repulsion	3813.89717410	Eh
Electronic Energy	-6086.08211039	Eh
One Electron Energy	-10705.16141664	Eh
Two Electron Energy	4619.07930625	Eh
Potential Energy	-4536.81548747	Eh
Kinetic Energy	2264.63055118	Eh
Virial Ratio	2.00333581
Dispersion correction	-0.029970789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.62483	-7.79372	-0.16890
y	3.15264	-3.33244	-0.17980
z	6.43549	-7.19339	-0.75790
μ [Debye]			2.02589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18493629	Eh
Final Single Point Energy	-2272.21490708
Nuclear Repulsion	3813.8971741	Eh
Dispersion correction	-0.029970789	Eh

Report data

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