sulfosulfuron_CONF221_gas

Title:	sulfosulfuron_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425813
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_CONF221_gas
S	-0.247563	-1.674191	-0.954867
S	-1.394610	1.739981	-0.653379
O	0.124097	-0.971274	-2.172453
O	0.637256	-1.643296	0.200431
O	-2.094852	2.800759	0.031304
O	-1.122077	1.836346	-2.063467
O	-0.749720	1.099717	2.140969
O	3.874054	0.974311	-2.117364
O	5.812215	-0.483988	1.841488
N	-3.507184	0.154799	0.253882
N	-2.761711	-1.934109	-0.015534
N	0.072810	1.449339	0.049590
N	1.473437	0.878173	1.816885
N	2.656969	0.952872	-0.184127
N	3.638827	0.204696	1.827685
C	-2.247042	0.243284	-0.293085
C	-1.839996	-1.066519	-0.433420
C	-3.778610	-1.194544	0.394278
C	-0.583782	-3.392031	-1.342148
C	-4.407414	1.109109	0.639893
C	-5.019809	-1.601550	0.913347
C	-1.426868	-3.578678	-2.586114
C	-5.602630	0.717391	1.145386
C	-5.922792	-0.652962	1.283568
C	0.189030	1.138333	1.387068
C	2.633402	0.668344	1.107177
C	3.796995	0.721399	-0.826088
C	4.770478	-0.012611	1.176549
C	4.921697	0.227428	-0.183048
C	2.708205	1.419557	-2.802423
C	5.658710	-0.761257	3.223729
H	0.417820	-3.813844	-1.458471
H	-1.036045	-3.835455	-0.456179
H	-4.113279	2.137787	0.526318
H	-5.212247	-2.660182	1.004868
H	-1.519592	-4.642898	-2.799875
H	-0.973644	-3.099781	-3.451237
H	-2.430654	-3.181210	-2.450952
H	-6.306311	1.478999	1.446172
H	-6.883318	-0.940706	1.687059
H	1.524830	0.601865	2.785751
H	5.847377	0.039770	-0.704445
H	3.007754	1.535120	-3.840413
H	2.360590	2.382278	-2.424439
H	1.898950	0.692749	-2.739697
H	4.885688	-1.508816	3.403897
H	5.412239	0.135455	3.793083
H	6.619682	-1.146709	3.554091
H	0.910044	1.374560	-0.543762

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	1.792764
S1	C17	1.782418
S1	O4	1.455532
S1	O3	1.454214
S2	C16	1.759703
S2	N12	1.652864
S2	O5	1.443738
S2	O6	1.439413
O7	C25	1.204620
O8	C30	1.423641
O8	C27	1.318065
O9	C31	1.418109
O9	C28	1.322708
N10	C18	1.383514
N10	C16	1.376576
N10	C20	1.367526
N11	C17	1.333004
N11	C18	1.322492
N12	C25	1.378071
N12	H49	1.028892
N13	C25	1.379176
N13	C26	1.375948
N13	H41	1.008806
N14	C27	1.328666
N14	C26	1.322489
N15	C28	1.323569
N15	C26	1.320977
C16	C17	1.378755
C18	C21	1.405582
C19	C22	1.514293
C19	H32	1.093007
C19	H33	1.089086
C20	C23	1.355547
C20	H34	1.075915
C21	C24	1.360978
C21	H35	1.079866
C22	H36	1.089429
C22	H38	1.088042
C22	H37	1.087746
C23	C24	1.414025
C23	H39	1.079669
C24	H40	1.080838
C27	C29	1.386529
C28	C29	1.388881
C29	H42	1.078867
C30	H44	1.091119
C30	H45	1.089531
C30	H43	1.086512
C31	H47	1.090415
C31	H46	1.090352
C31	H48	1.086821

Total SCF energy

	Value	Units
Total Energy	-2272.18282156	Eh
Nuclear Repulsion	3870.63709314	Eh
Electronic Energy	-6142.81991470	Eh
One Electron Energy	-10819.15701199	Eh
Two Electron Energy	4676.33709729	Eh
Potential Energy	-4536.81388090	Eh
Kinetic Energy	2264.63105934	Eh
Virial Ratio	2.00333465
Dispersion correction	-0.031290173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15773	-4.93191	-0.77417
y	-13.38789	11.92147	-1.46643
z	-2.38539	2.93516	0.54977
μ [Debye]			4.44051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18282156	Eh
Final Single Point Energy	-2272.21411173
Nuclear Repulsion	3870.63709314	Eh
Dispersion correction	-0.031290173	Eh

Report data

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