mesosulfuron_CONF280_water

Title:	mesosulfuron_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428858
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF280_water
S	-0.543126	1.876747	1.315268
S	4.984147	-0.194212	-0.670674
O	-1.748014	2.585311	0.921954
O	0.082745	2.175309	2.585490
O	-1.674494	3.150438	-2.227662
O	5.955531	-1.082965	-0.043562
O	5.212353	0.237057	-2.046049
O	-1.721497	0.978586	-1.686091
O	1.044384	-0.545474	1.883242
O	-3.394991	-5.531117	0.643883
O	-4.968204	-1.194602	0.147791
N	4.841590	1.112426	0.340086
N	-0.984354	0.277303	1.276871
N	-0.607609	-2.008847	1.416978
N	-1.994133	-3.766864	1.036540
N	-2.797003	-1.562057	0.773125
C	0.662735	2.069860	0.031289
C	2.962197	2.371767	-0.591543
C	4.415761	2.394097	-0.213711
C	1.996028	2.149716	0.386057
C	0.253354	2.231592	-1.294153
C	2.560671	2.540350	-1.906950
C	1.217175	2.485192	-2.255108
C	-1.161787	2.044683	-1.734842
C	3.397298	-0.975553	-0.604893
C	-0.106583	-0.738035	1.551079
C	-1.863062	-2.453342	1.057267
C	-3.024367	3.088290	-2.706974
C	-3.189598	-4.225572	0.693475
C	-3.992428	-2.038623	0.436409
C	-4.257741	-3.395512	0.375571
C	-2.321502	-6.415290	0.960752
C	-4.705533	0.207400	0.178267
H	4.578929	3.124358	0.577550
H	5.023704	2.707395	-1.064524
H	2.298038	2.038950	1.417999
H	3.298052	2.718465	-2.678359
H	0.929397	2.616757	-3.289331
H	5.657563	1.183305	0.938495
H	-1.921448	0.025670	0.929958
H	3.462906	-1.887533	-1.197277
H	2.636656	-0.326842	-1.030716
H	3.154883	-1.218371	0.425482
H	-3.255467	4.084770	-3.069199
H	-3.711466	2.828042	-1.902264
H	-3.123361	2.372729	-3.521568
H	-5.227591	-3.781875	0.099216
H	-2.725957	-7.417155	0.847782
H	-1.978348	-6.281401	1.985880
H	-1.481261	-6.289948	0.278823
H	-3.947901	0.484279	-0.553821
H	-5.644264	0.687463	-0.083896
H	-4.404878	0.541019	1.171740
H	0.061447	-2.737955	1.627262

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	C17	1.772003
S1	N13	1.659632
S1	O3	1.452072
S1	O4	1.447176
S2	C25	1.770003
S2	N12	1.658090
S2	O7	1.459359
S2	O6	1.458334
O5	C28	1.433792
O5	C24	1.314699
O8	C24	1.205079
O9	C26	1.213317
O10	C32	1.426375
O10	C29	1.322533
O11	C33	1.426722
O11	C30	1.322048
N12	C19	1.459692
N12	H39	1.014361
N13	C26	1.369884
N13	H40	1.030443
N14	C27	1.379540
N14	C26	1.372579
N14	H54	1.011659
N15	C29	1.325610
N15	C27	1.320208
N16	C30	1.330238
N16	C27	1.321882
C17	C21	1.396620
C17	C20	1.381994
C18	C19	1.502033
C18	C20	1.392297
C18	C22	1.385619
C19	H35	1.091619
C19	H34	1.089036
C20	H36	1.080918
C21	C24	1.493910
C21	C23	1.384449
C22	C23	1.388970
C22	H37	1.081909
C23	H38	1.081546
C25	H41	1.089464
C25	H42	1.086613
C25	H43	1.086001
C28	H45	1.089675
C28	H46	1.088757
C28	H44	1.085167
C29	C31	1.389601
C30	C31	1.383922
C31	H47	1.079934
C32	H50	1.089377
C32	H49	1.089297
C32	H48	1.086315
C33	H53	1.090268
C33	H51	1.089321
C33	H52	1.086465

Solvation input


CPCM Dielectric	-0.06717788Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-2407.87519878	Eh
Nuclear Repulsion	4146.56697140	Eh
Electronic Energy	-6554.44217018	Eh
One Electron Energy	-11556.35084494	Eh
Two Electron Energy	5001.90867477	Eh
Potential Energy	-4807.47655937	Eh
Kinetic Energy	2399.60136059	Eh
Virial Ratio	2.00344801
Dispersion correction	-0.034494184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44077	4.45863	-1.98214
y	-4.10285	4.02544	-0.07741
z	-8.18958	6.61570	-1.57389
μ [Debye]			6.43632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87519878	Eh
Final Single Point Energy	-2407.90969296
CPCM Dielectric	-0.06717788	Eh
Nuclear Repulsion	4146.5669714	Eh
Dispersion correction	-0.034494184	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License