mesosulfuron_CONF284_water

Title:	mesosulfuron_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428856
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_CONF284_water
S	-0.448922	1.298200	-1.772126
S	5.148106	-0.039352	0.307016
O	0.285482	1.103295	-3.003778
O	-1.651430	2.111625	-1.778831
O	-1.774489	3.776129	1.093531
O	4.270244	0.177746	1.449812
O	6.578406	-0.190643	0.554925
O	-1.889489	1.543950	1.193945
O	1.089756	-1.154719	-1.248455
O	-3.579545	-5.286355	1.437024
O	-5.070577	-1.129905	0.013173
N	4.858208	1.202132	-0.755435
N	-0.955603	-0.173498	-1.194673
N	-0.639203	-2.337222	-0.413685
N	-2.101473	-3.811148	0.507053
N	-2.862783	-1.692291	-0.203509
C	0.661011	1.942111	-0.547983
C	2.917009	2.474284	0.081425
C	4.392081	2.469725	-0.205791
C	2.019048	1.894581	-0.808244
C	0.159069	2.581437	0.586873
C	2.423997	3.115264	1.206823
C	1.060403	3.180225	1.453040
C	-1.283397	2.560906	0.968609
C	4.602795	-1.458653	-0.597022
C	-0.091989	-1.211373	-0.975850
C	-1.932702	-2.613577	-0.022393
C	-3.134492	3.890342	1.529105
C	-3.335140	-4.106714	0.891593
C	-4.096176	-2.007507	0.180531
C	-4.404297	-3.230604	0.750145
C	-2.506153	-6.210797	1.598412
C	-4.772909	0.136326	-0.571349
H	4.947314	2.788230	0.679327
H	4.602229	3.212945	-0.975309
H	2.388402	1.415147	-1.703410
H	3.108085	3.572961	1.909781
H	0.704943	3.682313	2.342711
H	5.615066	1.306258	-1.422693
H	-1.924809	-0.274262	-0.861720
H	3.543208	-1.364306	-0.818076
H	4.778425	-2.336870	0.022600
H	5.174134	-1.543826	-1.518812
H	-3.814455	3.420827	0.818734
H	-3.342071	4.954419	1.576576
H	-3.273109	3.448809	2.515067
H	-5.406077	-3.485225	1.063048
H	-2.945319	-7.090748	2.059908
H	-1.727951	-5.815845	2.250632
H	-2.067408	-6.490417	0.641251
H	-4.355743	0.032063	-1.572925
H	-5.722827	0.658721	-0.640167
H	-4.095260	0.715276	0.055464
H	0.023921	-3.084497	-0.256264

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	1.773443
S1	N13	1.660142
S1	O4	1.451803
S1	O3	1.447171
S2	C25	1.768916
S2	N12	1.659556
S2	O7	1.459488
S2	O6	1.457311
O5	C28	1.432612
O5	C24	1.316641
O8	C24	1.205124
O9	C26	1.214102
O10	C32	1.425766
O10	C29	1.322415
O11	C33	1.426048
O11	C30	1.321988
N12	C19	1.458141
N12	H39	1.014352
N13	C26	1.367807
N13	H40	1.029743
N14	C27	1.379355
N14	C26	1.372228
N14	H54	1.011402
N15	C29	1.325581
N15	C27	1.320217
N16	C30	1.329702
N16	C27	1.321598
C17	C21	1.395916
C17	C20	1.383568
C18	C19	1.502781
C18	C20	1.390647
C18	C22	1.385798
C19	H34	1.092320
C19	H35	1.090273
C20	H36	1.080556
C21	C24	1.492264
C21	C23	1.386072
C22	C23	1.387167
C22	H37	1.082411
C23	H38	1.081646
C25	H42	1.089056
C25	H43	1.087832
C25	H41	1.086504
C28	H44	1.089688
C28	H46	1.089168
C28	H45	1.085174
C29	C31	1.389487
C30	C31	1.383967
C31	H47	1.079955
C32	H49	1.089484
C32	H50	1.089423
C32	H48	1.086351
C33	H51	1.089978
C33	H53	1.089626
C33	H52	1.086267

Solvation input


CPCM Dielectric	-0.06986508Eh
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	-2407.87409916	Eh
Nuclear Repulsion	4122.57303224	Eh
Electronic Energy	-6530.44713140	Eh
One Electron Energy	-11510.28020505	Eh
Two Electron Energy	4979.83307365	Eh
Potential Energy	-4807.47759218	Eh
Kinetic Energy	2399.60349303	Eh
Virial Ratio	2.00344666
Dispersion correction	-0.032775222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00960	3.07438	-0.93523
y	-2.14879	2.24751	0.09872
z	6.12430	-5.37953	0.74477
μ [Debye]			3.04917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87409916	Eh
Final Single Point Energy	-2407.90687438
CPCM Dielectric	-0.06986508	Eh
Nuclear Repulsion	4122.57303224	Eh
Dispersion correction	-0.032775222	Eh

Report data

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