mesosulfuron_CONF332_water

Title:	mesosulfuron_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428836
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_CONF332_water
S	-0.216944	0.448217	-1.624855
S	5.532424	2.874586	-0.296059
O	0.493153	0.110286	-2.839256
O	-1.192813	1.523086	-1.641163
O	-1.024502	3.100783	1.189488
O	5.920474	2.834020	1.109386
O	4.368005	3.677165	-0.653282
O	-1.667082	0.962689	1.348124
O	0.688292	-2.302429	-1.067733
O	-4.908767	-5.162623	1.500058
O	-5.314443	-0.785122	0.017109
N	5.387097	1.293284	-0.791542
N	-1.074316	-0.870128	-1.096593
N	-1.306752	-3.044022	-0.319787
N	-3.100781	-4.106267	0.582959
N	-3.310556	-1.875763	-0.160220
C	0.969169	0.783225	-0.351887
C	3.257999	0.730029	0.376727
C	4.696976	0.373257	0.113700
C	2.287902	0.426435	-0.571395
C	0.588085	1.468857	0.801246
C	2.881814	1.407106	1.527892
C	1.562767	1.780906	1.735820
C	-0.832108	1.801309	1.122313
C	6.898466	3.424238	-1.276844
C	-0.484634	-2.079525	-0.847159
C	-2.635508	-2.993103	0.047500
C	-2.338766	3.552070	1.538175
C	-4.374802	-4.086015	0.948351
C	-4.588638	-1.873439	0.207007
C	-5.194705	-2.976531	0.782170
C	-4.095520	-6.316666	1.697954
C	-4.701573	0.365778	-0.560692
H	4.761468	-0.606526	-0.356801
H	5.255582	0.307201	1.044768
H	2.571297	-0.086701	-1.480463
H	3.620264	1.650404	2.280016
H	1.296001	2.310366	2.640445
H	5.022060	1.250613	-1.739468
H	-2.054530	-0.745693	-0.801709
H	7.780475	2.835978	-1.039841
H	7.072015	4.472585	-1.038717
H	6.652614	3.328027	-2.332458
H	-3.080001	3.193728	0.824658
H	-2.298731	4.635800	1.500265
H	-2.611689	3.231739	2.542518
H	-6.232242	-2.973714	1.081862
H	-3.247393	-6.106444	2.348531
H	-3.734250	-6.721968	0.753419
H	-4.739415	-7.048793	2.177009
H	-3.905946	0.753302	0.074834
H	-4.314839	0.160541	-1.558958
H	-5.488271	1.111179	-0.635252
H	-0.846969	-3.926702	-0.139739

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	1.771875
S1	N13	1.658970
S1	O4	1.451871
S1	O3	1.446791
S2	C25	1.769217
S2	N12	1.663472
S2	O7	1.458634
S2	O6	1.458597
O5	C28	1.432666
O5	C24	1.315356
O8	C24	1.204764
O9	C26	1.214123
O10	C32	1.425605
O10	C29	1.322340
O11	C33	1.426196
O11	C30	1.321850
N12	C19	1.463619
N12	H39	1.016679
N13	C26	1.368424
N13	H40	1.031145
N14	C27	1.379523
N14	C26	1.372681
N14	H54	1.011406
N15	C29	1.325538
N15	C27	1.319973
N16	C30	1.329795
N16	C27	1.321849
C17	C21	1.394644
C17	C20	1.383669
C18	C19	1.505697
C18	C20	1.390033
C18	C22	1.387490
C19	H34	1.088809
C19	H35	1.087792
C20	H36	1.081677
C21	C24	1.493505
C21	C23	1.385932
C22	C23	1.386667
C22	H37	1.081755
C23	H38	1.081591
C25	H42	1.088970
C25	H43	1.088127
C25	H41	1.086352
C28	H44	1.089470
C28	H46	1.088946
C28	H45	1.085132
C29	C31	1.389537
C30	C31	1.383814
C31	H47	1.079957
C32	H49	1.089464
C32	H48	1.089387
C32	H50	1.086326
C33	H52	1.090055
C33	H51	1.089537
C33	H53	1.086313

Solvation input


CPCM Dielectric	-0.07281479Eh
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	-2407.87420728	Eh
Nuclear Repulsion	4057.40408338	Eh
Electronic Energy	-6465.27829066	Eh
One Electron Energy	-11380.04763877	Eh
Two Electron Energy	4914.76934812	Eh
Potential Energy	-4807.49145208	Eh
Kinetic Energy	2399.61724480	Eh
Virial Ratio	2.00344095
Dispersion correction	-0.032309820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83227	-0.60665	0.22562
y	0.88470	-2.06591	-1.18120
z	6.16598	-5.06514	1.10084
μ [Debye]			4.14398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87420728	Eh
Final Single Point Energy	-2407.9065171
CPCM Dielectric	-0.07281479	Eh
Nuclear Repulsion	4057.40408338	Eh
Dispersion correction	-0.032309820	Eh

Report data

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