mesosulfuron_CONF247_gas

Title:	mesosulfuron_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428932
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_CONF247_gas
S	-0.682886	1.449626	-1.806603
S	4.961851	-0.072109	0.532179
O	-0.126168	1.336085	-3.130116
O	-1.871586	2.235640	-1.557488
O	-1.394772	3.760299	1.525039
O	5.363370	0.898711	1.531954
O	5.757897	-1.238793	0.225146
O	-1.671808	1.550268	1.316712
O	0.966897	-1.039186	-1.559748
O	-3.391808	-5.429897	1.200216
O	-5.012049	-1.148210	0.431200
N	4.799672	0.776395	-0.880449
N	-1.069597	-0.069107	-1.234031
N	-0.682958	-2.285949	-0.665063
N	-2.034890	-3.854806	0.262682
N	-2.861547	-1.678096	-0.124731
C	0.612897	2.002539	-0.717743
C	2.968978	2.381320	-0.411765
C	4.384530	2.167028	-0.881679
C	1.909368	1.931486	-1.190553
C	0.332887	2.560374	0.529793
C	2.695566	2.952847	0.821566
C	1.389630	3.059415	1.278087
C	-1.030929	2.549483	1.139496
C	3.333151	-0.667434	0.968739
C	-0.182150	-1.106941	-1.190174
C	-1.921926	-2.606916	-0.156131
C	-2.668912	3.879223	2.148745
C	-3.213201	-4.196556	0.762826
C	-4.038682	-2.035356	0.379733
C	-4.283830	-3.314728	0.852431
C	-2.308907	-6.342623	1.114632
C	-4.764578	0.172482	-0.035744
H	5.080983	2.739056	-0.270985
H	4.502317	2.524243	-1.905884
H	2.094218	1.509794	-2.169498
H	3.509483	3.305366	1.441849
H	1.198482	3.510845	2.242270
H	4.535807	0.213435	-1.676651
H	-1.986020	-0.199933	-0.791493
H	3.445721	-1.273473	1.866298
H	2.934916	-1.274015	0.159702
H	2.664456	0.165296	1.168440
H	-3.465891	3.564045	1.475795
H	-2.787469	4.932785	2.382980
H	-2.724275	3.291173	3.064632
H	-5.239079	-3.605158	1.261555
H	-2.678584	-7.275540	1.531451
H	-1.447180	-6.003574	1.689780
H	-1.996624	-6.504017	0.082669
H	-4.501832	0.186828	-1.094294
H	-5.698783	0.709207	0.103590
H	-3.975685	0.662509	0.534433
H	-0.017691	-3.044279	-0.654348

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	1.780557
S1	N13	1.668513
S1	O4	1.446680
S1	O3	1.440317
S2	C25	1.788200
S2	N12	1.655832
S2	O6	1.450262
S2	O7	1.445375
O5	C28	1.423582
O5	C24	1.321779
O8	C24	1.200234
O9	C26	1.208919
O10	C32	1.418826
O10	C29	1.320735
O11	C33	1.422500
O11	C30	1.317999
N12	C19	1.451277
N12	H39	1.010191
N13	C26	1.366230
N13	H40	1.026054
N14	C26	1.384417
N14	C27	1.377343
N14	H54	1.008841
N15	C29	1.324898
N15	C27	1.321134
N16	C30	1.329573
N16	C27	1.321582
C17	C21	1.394967
C17	C20	1.381823
C18	C19	1.506827
C18	C20	1.389833
C18	C22	1.386543
C19	H35	1.091088
C19	H34	1.088673
C20	H36	1.081817
C21	C24	1.493938
C21	C23	1.387693
C22	C23	1.387529
C22	H37	1.082350
C23	H38	1.081654
C25	H41	1.088838
C25	H42	1.086772
C25	H43	1.086496
C28	H46	1.089824
C28	H44	1.089667
C28	H45	1.085778
C29	C31	1.389927
C30	C31	1.385761
C31	H47	1.078996
C32	H50	1.090191
C32	H49	1.090102
C32	H48	1.086616
C33	H51	1.090765
C33	H53	1.089762
C33	H52	1.086382

Total SCF energy

	Value	Units
Total Energy	-2407.83846590	Eh
Nuclear Repulsion	4146.12559775	Eh
Electronic Energy	-6553.96406366	Eh
One Electron Energy	-11554.19769276	Eh
Two Electron Energy	5000.23362910	Eh
Potential Energy	-4807.52534490	Eh
Kinetic Energy	2399.68687900	Eh
Virial Ratio	2.00339694
Dispersion correction	-0.034477624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.34488	4.25107	-2.09381
y	-1.74204	1.79199	0.04995
z	9.92106	-8.79997	1.12109
μ [Debye]			6.03826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.8384659	Eh
Final Single Point Energy	-2407.87294353
Nuclear Repulsion	4146.12559775	Eh
Dispersion correction	-0.034477624	Eh

Report data

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