mesosulfuron_CONF307_water

Title:	mesosulfuron_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428846
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_CONF307_water
S	0.128495	-0.101308	-2.333729
S	4.733865	0.795306	1.835800
O	1.050016	-0.987651	-3.012737
O	-0.949459	0.519742	-3.083039
O	-1.669790	1.825253	-0.522648
O	5.169460	2.136612	2.197777
O	5.346024	-0.358612	2.477764
O	-1.402191	3.684102	-1.736159
O	1.225628	-1.532874	0.012652
O	-4.967279	-1.585154	-0.983700
O	-4.450636	-3.376852	3.265619
N	5.022505	0.623147	0.225031
N	-0.644156	-0.931957	-1.124896
N	-0.784862	-2.054049	0.898675
N	-2.882154	-1.775780	-0.062764
N	-2.608953	-2.709912	2.087103
C	1.078986	1.169392	-1.536347
C	3.261545	1.964957	-0.911426
C	4.729420	1.697120	-0.714575
C	2.442465	0.965943	-1.426977
C	0.499736	2.384848	-1.163402
C	2.695403	3.180293	-0.560692
C	1.331227	3.392547	-0.698639
C	-0.959078	2.696911	-1.206285
C	2.985761	0.689949	2.130220
C	0.015220	-1.512239	-0.077033
C	-2.156734	-2.177058	0.967944
C	-3.079565	2.055177	-0.434947
C	-4.197941	-1.944633	0.030556
C	-3.924015	-2.855677	2.171442
C	-4.795673	-2.489918	1.152105
C	-4.360031	-1.124996	-2.188303
C	-3.591244	-3.753240	4.339857
H	5.244266	2.600275	-0.394386
H	5.184919	1.402051	-1.659123
H	2.881609	0.030155	-1.745119
H	3.317292	3.975966	-0.171588
H	0.910971	4.347836	-0.415181
H	4.833427	-0.313372	-0.114821
H	-1.673933	-0.963176	-1.118595
H	2.471273	1.534381	1.679902
H	2.837165	0.713490	3.209103
H	2.598846	-0.243377	1.729155
H	-3.479672	1.237713	0.156432
H	-3.544887	2.065046	-1.419712
H	-3.291384	2.995487	0.072178
H	-5.864302	-2.625308	1.228653
H	-3.672767	-1.861921	-2.602874
H	-3.841220	-0.177271	-2.046533
H	-5.175513	-0.968859	-2.888185
H	-3.048568	-2.897310	4.738909
H	-4.245143	-4.151673	5.110259
H	-2.881970	-4.522874	4.038718
H	-0.278415	-2.431467	1.688987

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	1.775931
S1	N13	1.657783
S1	O4	1.452292
S1	O3	1.447707
S2	C25	1.775852
S2	N12	1.645457
S2	O6	1.455978
S2	O7	1.455467
O5	C28	1.431091
O5	C24	1.316153
O8	C24	1.204849
O9	C26	1.213901
O10	C32	1.425329
O10	C29	1.322808
O11	C33	1.426257
O11	C30	1.321430
N12	C19	1.456769
N12	H39	1.014060
N13	C26	1.367304
N13	H40	1.030269
N14	C27	1.379116
N14	C26	1.373206
N14	H54	1.011695
N15	C29	1.329855
N15	C27	1.322731
N16	C30	1.325801
N16	C27	1.319452
C17	C21	1.397123
C17	C20	1.382906
C18	C19	1.505040
C18	C20	1.390940
C18	C22	1.385847
C19	H35	1.089365
C19	H34	1.087785
C20	H36	1.081555
C21	C24	1.492434
C21	C23	1.386665
C22	C23	1.387464
C22	H37	1.082240
C23	H38	1.081453
C25	H42	1.089322
C25	H43	1.087039
C25	H41	1.086531
C28	H45	1.089213
C28	H46	1.089140
C28	H44	1.085386
C29	C31	1.382929
C30	C31	1.390185
C31	H47	1.079888
C32	H49	1.089700
C32	H48	1.089614
C32	H50	1.085921
C33	H51	1.089200
C33	H53	1.089078
C33	H52	1.086210

Solvation input


CPCM Dielectric	-0.07271572Eh
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	-2407.87504840	Eh
Nuclear Repulsion	4161.77949661	Eh
Electronic Energy	-6569.65454501	Eh
One Electron Energy	-11584.32070573	Eh
Two Electron Energy	5014.66616072	Eh
Potential Energy	-4807.49373859	Eh
Kinetic Energy	2399.61869020	Eh
Virial Ratio	2.00344070
Dispersion correction	-0.035599154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.67835	7.15577	-3.52257
y	0.36228	-1.00707	-0.64479
z	8.60455	-7.20449	1.40006
μ [Debye]			9.77335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.8750484	Eh
Final Single Point Energy	-2407.91064755
CPCM Dielectric	-0.07271572	Eh
Nuclear Repulsion	4161.77949661	Eh
Dispersion correction	-0.035599154	Eh

Report data

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