mesosulfuron_CONF270_water

Title:	mesosulfuron_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428860
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_CONF270_water
S	-1.610017	2.049749	-0.375162
S	1.943322	-1.841489	-0.968174
O	-2.239839	1.771993	-1.651640
O	-2.131794	3.094067	0.477884
O	-0.393549	5.263282	-0.025289
O	0.949615	-1.957469	-2.031108
O	1.500081	-1.354301	0.334876
O	0.370871	4.560470	1.959668
O	-0.605413	1.322364	2.295006
O	-0.306035	-5.393202	1.827156
O	-2.165194	-3.133573	-1.775222
N	3.188175	-0.925748	-1.580709
N	-1.674720	0.594902	0.426534
N	-1.005993	-0.892455	2.079089
N	-0.687733	-3.143798	1.975368
N	-1.649675	-2.006966	0.146024
C	0.129440	2.285274	-0.624881
C	2.141191	1.344676	-1.549605
C	2.835722	0.271108	-2.346986
C	0.762915	1.324608	-1.397216
C	0.844564	3.303920	-0.007653
C	2.863620	2.347822	-0.913553
C	2.225664	3.317957	-0.157662
C	0.227659	4.419868	0.772694
C	2.732014	-3.406571	-0.727135
C	-1.054768	0.407546	1.637455
C	-1.117574	-2.061576	1.354422
C	-1.050163	6.381501	0.579979
C	-0.734928	-4.268268	1.276823
C	-1.669704	-3.137553	-0.550078
C	-1.206242	-4.333725	-0.029082
C	0.194427	-5.364656	3.161471
C	-2.590843	-1.897588	-2.342504
H	3.773283	0.652924	-2.746836
H	2.231967	-0.025700	-3.202233
H	0.186594	0.548850	-1.884951
H	3.940819	2.383236	-1.015623
H	2.808838	4.100603	0.308894
H	3.878565	-0.733994	-0.859376
H	-1.904455	-0.257226	-0.110253
H	3.091940	-3.787284	-1.678870
H	1.988501	-4.086834	-0.313294
H	3.557375	-3.299420	-0.026383
H	-0.331311	7.053806	1.046517
H	-1.783145	6.059754	1.318498
H	-1.556154	6.899693	-0.228532
H	-1.224647	-5.255187	-0.592000
H	1.070062	-4.722499	3.251242
H	0.478018	-6.388304	3.389230
H	-0.565249	-5.038617	3.871030
H	-3.404355	-1.448497	-1.772668
H	-1.763786	-1.193711	-2.431346
H	-2.952118	-2.139245	-3.338013
H	-0.558282	-0.998288	2.979845

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	1.773004
S1	N13	1.662373
S1	O3	1.450248
S1	O4	1.445870
S2	C25	1.769072
S2	N12	1.662360
S2	O7	1.460053
S2	O6	1.459703
O5	C28	1.431050
O5	C24	1.316823
O8	C24	1.203821
O9	C26	1.212924
O10	C32	1.425368
O10	C29	1.323742
O11	C33	1.425007
O11	C30	1.321554
N12	C19	1.464195
N12	H39	1.016725
N13	C26	1.373234
N13	H40	1.032977
N14	C27	1.380013
N14	C26	1.373835
N14	H54	1.011438
N15	C29	1.324623
N15	C27	1.319675
N16	C30	1.327850
N16	C27	1.321491
C17	C21	1.389249
C17	C20	1.385883
C18	C19	1.506897
C18	C22	1.390240
C18	C20	1.386820
C19	H34	1.088432
C19	H35	1.088146
C20	H36	1.082512
C21	C24	1.494943
C21	C23	1.389294
C22	C23	1.385468
C22	H37	1.082603
C23	H38	1.081805
C25	H42	1.089419
C25	H43	1.088005
C25	H41	1.086411
C28	H44	1.089220
C28	H45	1.089125
C28	H46	1.085468
C29	C31	1.389895
C30	C31	1.384580
C31	H47	1.079957
C32	H48	1.089569
C32	H50	1.089442
C32	H49	1.086349
C33	H51	1.090045
C33	H52	1.089660
C33	H53	1.086258

Solvation input


CPCM Dielectric	-0.07912092Eh
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	-2407.86872551	Eh
Nuclear Repulsion	4373.37678444	Eh
Electronic Energy	-6781.24550995	Eh
One Electron Energy	-12012.86588195	Eh
Two Electron Energy	5231.62037200	Eh
Potential Energy	-4807.49817089	Eh
Kinetic Energy	2399.62944538	Eh
Virial Ratio	2.00343356
Dispersion correction	-0.039372562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.88987	-6.68160	4.20826
y	-10.28930	7.20675	-3.08255
z	-3.54125	2.00030	-1.54095
μ [Debye]			13.82564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.86872551	Eh
Final Single Point Energy	-2407.90809807
CPCM Dielectric	-0.07912092	Eh
Nuclear Repulsion	4373.37678444	Eh
Dispersion correction	-0.039372562	Eh

Report data

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