sulfosulfuron_CONF250_water

Title:	sulfosulfuron_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425700
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_CONF250_water
S	-0.519185	-0.766667	-2.262263
S	-1.424590	1.860655	0.031711
O	-0.971806	-0.344227	-3.583305
O	0.605379	-0.068271	-1.644751
O	-2.265306	2.655716	0.900374
O	-1.009038	2.401116	-1.245886
O	-0.990766	0.178544	2.385457
O	3.947115	2.171865	-0.939620
O	5.425711	-1.663888	1.210721
N	-3.409904	-0.081012	0.317733
N	-2.828563	-1.610576	-1.206869
N	-0.009768	1.475646	0.806716
N	1.226896	-0.066604	2.033170
N	2.585284	1.093147	0.549640
N	3.322948	-0.867204	1.635797
C	-2.218933	0.333077	-0.246126
C	-1.912577	-0.649655	-1.165787
C	-3.740589	-1.267918	-0.303638
C	-0.153966	-2.513824	-2.275887
C	-4.183795	0.439101	1.318409
C	-4.914262	-1.944516	0.059696
C	0.345871	-3.011206	-0.935293
C	-5.318948	-0.212213	1.674110
C	-5.699388	-1.414981	1.039201
C	0.011839	0.514321	1.784830
C	2.430081	0.065644	1.363615
C	3.747608	1.179399	-0.089810
C	4.484440	-0.758647	1.003487
C	4.768199	0.265738	0.108517
C	2.879813	3.080772	-1.205449
C	5.145256	-2.780661	2.051806
H	-1.048232	-3.034468	-2.615590
H	0.607228	-2.612836	-3.054451
H	-3.862534	1.352458	1.785627
H	-5.157605	-2.868502	-0.444655
H	0.559083	-4.075678	-1.020133
H	-0.393371	-2.887305	-0.144941
H	1.264242	-2.510844	-0.634926
H	-5.924824	0.208596	2.462658
H	-6.609140	-1.915049	1.339695
H	1.196178	-0.812856	2.716638
H	5.714073	0.335840	-0.408472
H	3.270140	3.786371	-1.933474
H	2.577152	3.622621	-0.309812
H	2.016827	2.570145	-1.633260
H	4.934326	-2.473932	3.075610
H	6.045843	-3.388321	2.039725
H	4.311558	-3.370192	1.671213
H	0.873939	1.663822	0.309013

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	1.784973
S1	C17	1.776934
S1	O4	1.460727
S1	O3	1.458929
S2	C16	1.744038
S2	N12	1.658489
S2	O6	1.448115
S2	O5	1.446893
O7	C25	1.216025
O8	C30	1.426853
O8	C27	1.321729
O9	C31	1.425925
O9	C28	1.322270
N10	C16	1.381238
N10	C18	1.379928
N10	C20	1.367764
N11	C18	1.328545
N11	C17	1.328189
N12	C25	1.371612
N12	H49	1.031531
N13	C26	1.383274
N13	C25	1.369493
N13	H41	1.012405
N14	C27	1.329411
N14	C26	1.320002
N15	C28	1.326900
N15	C26	1.319659
C16	C17	1.380360
C18	C21	1.402606
C19	C22	1.514734
C19	H33	1.093335
C19	H32	1.089119
C20	C23	1.356210
C20	H34	1.075045
C21	C24	1.362446
C21	H35	1.080433
C22	H37	1.089260
C22	H36	1.088925
C22	H38	1.088112
C23	C24	1.412266
C23	H39	1.079803
C24	H40	1.080747
C27	C29	1.384094
C28	C29	1.389552
C29	H42	1.080217
C30	H45	1.090187
C30	H44	1.089665
C30	H43	1.086391
C31	H48	1.089702
C31	H46	1.089380
C31	H47	1.086487

Solvation input


CPCM Dielectric	-0.05975566Eh
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	-2272.21549122	Eh
Nuclear Repulsion	3878.37605411	Eh
Electronic Energy	-6150.59154534	Eh
One Electron Energy	-10835.44627042	Eh
Two Electron Energy	4684.85472509	Eh
Potential Energy	-4536.75312592	Eh
Kinetic Energy	2264.53763470	Eh
Virial Ratio	2.00339047
Dispersion correction	-0.031673818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42661	-10.26663	0.15998
y	-15.30637	11.90551	-3.40086
z	3.29177	-0.92383	2.36794
μ [Debye]			10.54112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21549122	Eh
Final Single Point Energy	-2272.24716504
CPCM Dielectric	-0.05975566	Eh
Nuclear Repulsion	3878.37605411	Eh
Dispersion correction	-0.031673818	Eh

Report data

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