sulfosulfuron_CONF228_water

Title:	sulfosulfuron_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425720
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_CONF228_water
S	-0.898348	1.032384	2.425498
S	-1.051751	-1.710245	0.032714
O	0.400874	0.589943	1.927734
O	-1.078640	2.442972	2.751054
O	-1.652405	-2.637186	-0.901484
O	-0.630631	-2.186222	1.333793
O	-0.737021	-0.104936	-2.392064
O	4.267562	-1.253417	1.205130
O	5.822480	1.652525	-2.064346
N	-3.278487	-0.120589	-0.498411
N	-3.141209	1.488869	1.049463
N	0.315217	-1.058749	-0.624900
N	1.464998	0.306048	-2.106088
N	2.853118	-0.485624	-0.419247
N	3.637794	0.979348	-2.093059
C	-2.142136	-0.365171	0.247581
C	-2.113688	0.658329	1.178905
C	-3.852853	1.015950	0.032908
C	-1.359804	0.042741	3.835348
C	-3.825776	-0.752472	-1.581413
C	-5.039319	1.525066	-0.515092
C	-2.711063	0.413474	4.408911
C	-4.971305	-0.262194	-2.116424
C	-5.596039	0.885695	-1.581109
C	0.279862	-0.281205	-1.749270
C	2.705626	0.256865	-1.501634
C	4.064352	-0.514620	0.128256
C	4.838873	0.948088	-1.531303
C	5.126705	0.201658	-0.394621
C	3.182100	-2.011590	1.738994
C	5.561018	2.438799	-3.225007
H	-1.315986	-0.997680	3.515123
H	-0.552651	0.207960	4.554643
H	-3.328403	-1.623856	-1.966588
H	-5.473636	2.411341	-0.075547
H	-2.746161	1.452229	4.730238
H	-2.893576	-0.210750	5.282209
H	-3.521050	0.232473	3.704093
H	-5.396533	-0.772244	-2.967929
H	-6.510051	1.255339	-2.023619
H	1.411873	0.877617	-2.940065
H	6.111180	0.181347	0.049236
H	3.596820	-2.567541	2.575415
H	2.781395	-2.714270	1.008016
H	2.384104	-1.365375	2.103701
H	4.798264	3.194030	-3.037305
H	5.258220	1.821028	-4.069996
H	6.499795	2.931898	-3.461404
H	1.198583	-1.103434	-0.091614

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	1.783259
S1	C17	1.780720
S1	O3	1.459966
S1	O4	1.458852
S2	C16	1.744801
S2	N12	1.650910
S2	O6	1.448000
S2	O5	1.446627
O7	C25	1.215856
O8	C30	1.427608
O8	C27	1.321655
O9	C31	1.426087
O9	C28	1.322062
N10	C16	1.381165
N10	C18	1.379825
N10	C20	1.368099
N11	C18	1.327958
N11	C17	1.327536
N12	C25	1.367491
N12	H49	1.032824
N13	C26	1.380921
N13	C25	1.369939
N13	H41	1.012438
N14	C27	1.329544
N14	C26	1.320835
N15	C28	1.326325
N15	C26	1.319357
C16	C17	1.384098
C18	C21	1.402571
C19	C22	1.514040
C19	H33	1.093699
C19	H32	1.089468
C20	C23	1.356041
C20	H34	1.074732
C21	C24	1.362030
C21	H35	1.080423
C22	H37	1.088860
C22	H38	1.088857
C22	H36	1.087885
C23	C24	1.412269
C23	H39	1.079829
C24	H40	1.080680
C27	C29	1.383853
C28	C29	1.389982
C29	H42	1.080098
C30	H44	1.090253
C30	H45	1.089680
C30	H43	1.086588
C31	H46	1.089679
C31	H47	1.089649
C31	H48	1.086431

Solvation input


CPCM Dielectric	-0.05848100Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21831514	Eh
Nuclear Repulsion	3800.56634166	Eh
Electronic Energy	-6072.78465680	Eh
One Electron Energy	-10680.04078969	Eh
Two Electron Energy	4607.25613288	Eh
Potential Energy	-4536.76076537	Eh
Kinetic Energy	2264.54245023	Eh
Virial Ratio	2.00338959
Dispersion correction	-0.029838025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40410	-3.15693	-0.75283
y	2.16634	-2.64727	-0.48093
z	5.73488	-6.75652	-1.02164
μ [Debye]			3.44955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21831514	Eh
Final Single Point Energy	-2272.24815316
CPCM Dielectric	-0.058481	Eh
Nuclear Repulsion	3800.56634166	Eh
Dispersion correction	-0.029838025	Eh

Report data

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