mesosulfuron_CONF316_water

Title:	mesosulfuron_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428838
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_CONF316_water
S	0.067199	0.797538	1.228084
S	5.355441	2.788585	0.466818
O	-0.953664	1.828311	1.179489
O	0.981903	0.753788	2.350107
O	-1.400738	2.471262	-2.219114
O	4.698989	3.501872	-0.621599
O	6.735521	3.118636	0.802092
O	-1.772836	0.413659	-1.425910
O	1.029315	-1.974617	0.969337
O	-4.750790	-5.337852	-0.223833
O	-5.141631	-0.822209	0.768886
N	5.246591	1.170141	0.137732
N	-0.785798	-0.625123	1.166933
N	-1.018034	-2.885367	0.697876
N	-2.875114	-4.114644	0.239710
N	-3.083439	-1.819942	0.749783
C	1.029103	0.884043	-0.262694
C	3.222208	0.934496	-1.244207
C	4.707565	0.732229	-1.140104
C	2.397593	0.720913	-0.145987
C	0.443898	1.261199	-1.472621
C	2.648278	1.322169	-2.444706
C	1.275931	1.482840	-2.560131
C	-1.030608	1.329649	-1.677180
C	4.386936	2.992824	1.936590
C	-0.176436	-1.829617	0.947992
C	-2.390199	-2.928386	0.557674
C	-2.787830	2.621508	-2.543382
C	-4.191280	-4.183259	0.096312
C	-4.401218	-1.903900	0.596092
C	-5.032121	-3.089408	0.263213
C	-3.922969	-6.482569	-0.414176
C	-4.499585	0.413963	1.075407
H	5.207762	1.190831	-1.995170
H	4.924473	-0.335102	-1.195789
H	2.834311	0.437989	0.801288
H	3.275553	1.510576	-3.306338
H	0.855956	1.778205	-3.511806
H	6.056440	0.652551	0.457026
H	-1.804281	-0.579589	1.011956
H	3.356467	2.703394	1.744649
H	4.423976	4.043679	2.220106
H	4.804343	2.382525	2.734028
H	-3.104573	1.880601	-3.276149
H	-2.887107	3.615751	-2.966669
H	-3.410548	2.544711	-1.652750
H	-6.102606	-3.158553	0.138644
H	-3.384484	-6.747129	0.495231
H	-3.211286	-6.335951	-1.225941
H	-4.599617	-7.291274	-0.675703
H	-3.955570	0.364445	2.018731
H	-3.828017	0.722817	0.274507
H	-5.297907	1.144720	1.167882
H	-0.544759	-3.765522	0.542279

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	1.776277
S1	N13	1.659912
S1	O3	1.451556
S1	O4	1.448286
S2	C25	1.771989
S2	N12	1.655146
S2	O7	1.458068
S2	O6	1.457518
O5	C28	1.432392
O5	C24	1.316803
O8	C24	1.205436
O9	C26	1.214626
O10	C32	1.425446
O10	C29	1.322357
O11	C33	1.426289
O11	C30	1.322167
N12	C19	1.454366
N12	H39	1.012770
N13	C26	1.367502
N13	H40	1.031212
N14	C27	1.379980
N14	C26	1.373118
N14	H54	1.011372
N15	C29	1.325731
N15	C27	1.320398
N16	C30	1.329365
N16	C27	1.321414
C17	C21	1.395935
C17	C20	1.383111
C18	C19	1.502676
C18	C20	1.389854
C18	C22	1.385960
C19	H34	1.091628
C19	H35	1.090571
C20	H36	1.080786
C21	C24	1.490201
C21	C23	1.387113
C22	C23	1.386533
C22	H37	1.082303
C23	H38	1.081344
C25	H42	1.089059
C25	H43	1.087475
C25	H41	1.087418
C28	H46	1.089450
C28	H44	1.089136
C28	H45	1.085148
C29	C31	1.389741
C30	C31	1.383574
C31	H47	1.079924
C32	H48	1.089486
C32	H49	1.089473
C32	H50	1.086394
C33	H51	1.090075
C33	H52	1.089879
C33	H53	1.086221

Solvation input


CPCM Dielectric	-0.06933953Eh
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	-2407.87303418	Eh
Nuclear Repulsion	4097.48888230	Eh
Electronic Energy	-6505.36191648	Eh
One Electron Energy	-11459.56833896	Eh
Two Electron Energy	4954.20642248	Eh
Potential Energy	-4807.48269057	Eh
Kinetic Energy	2399.60965639	Eh
Virial Ratio	2.00344363
Dispersion correction	-0.033167449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08213	5.17324	-1.90889
y	-2.75021	0.34621	-2.40400
z	-6.37629	4.33908	-2.03720
μ [Debye]			9.36447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87303418	Eh
Final Single Point Energy	-2407.90620163
CPCM Dielectric	-0.06933953	Eh
Nuclear Repulsion	4097.4888823	Eh
Dispersion correction	-0.033167449	Eh

Report data

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