mesosulfuron_CONF291_gas

Title:	mesosulfuron_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428917
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_CONF291_gas
S	-0.236095	0.974083	-1.634792
S	5.734001	0.255656	-0.510495
O	0.735587	0.612451	-2.635573
O	-1.410503	1.746345	-1.978809
O	-1.969057	3.878980	0.770438
O	6.040299	-0.125152	0.854726
O	6.772050	0.465021	-1.497379
O	-2.225356	1.659394	0.859400
O	1.146206	-1.357031	-0.357476
O	-4.036025	-5.143528	1.805233
O	-5.156032	-1.252324	-0.465066
N	4.843649	1.660197	-0.472584
N	-0.846040	-0.408444	-0.930035
N	-0.751584	-2.429199	0.209593
N	-2.389762	-3.784314	1.002873
N	-2.962843	-1.803465	-0.146055
C	0.627083	1.795956	-0.310279
C	2.757549	2.354755	0.655039
C	4.256117	2.186796	0.733459
C	2.007198	1.696772	-0.307089
C	-0.042901	2.580662	0.625198
C	2.097616	3.156914	1.575944
C	0.718569	3.278196	1.554903
C	-1.530396	2.630530	0.739141
C	4.592837	-0.947429	-1.159408
C	-0.060641	-1.379129	-0.373232
C	-2.098889	-2.669905	0.354295
C	-3.373773	4.060687	0.908984
C	-3.678305	-4.046019	1.162114
C	-4.252256	-2.080637	0.019878
C	-4.686235	-3.217431	0.683340
C	-3.018619	-5.997248	2.303911
C	-4.721144	-0.075138	-1.134864
H	4.493842	1.511908	1.558597
H	4.720813	3.142178	0.993763
H	2.502798	1.107804	-1.063663
H	2.663969	3.699617	2.323720
H	0.229342	3.913171	2.280916
H	5.124669	2.320867	-1.181678
H	-1.859999	-0.469080	-0.788578
H	4.270631	-0.644987	-2.153006
H	3.730618	-1.048217	-0.504938
H	5.119864	-1.898564	-1.219672
H	-3.745683	3.631094	1.839429
H	-3.912060	3.614428	0.072588
H	-3.535445	5.134805	0.912073
H	-5.732844	-3.442392	0.818704
H	-3.538040	-6.818262	2.791036
H	-2.382098	-5.488634	3.028675
H	-2.389831	-6.388496	1.503565
H	-4.154787	0.580856	-0.473801
H	-4.115761	-0.306132	-2.012557
H	-5.629229	0.428928	-1.454603
H	-0.154239	-3.130481	0.620809

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	1.781821
S1	N13	1.667362
S1	O4	1.447056
S1	O3	1.441009
S2	C25	1.780662
S2	N12	1.663400
S2	O6	1.450056
S2	O7	1.447522
O5	C28	1.423179
O5	C24	1.323643
O8	C24	1.200224
O9	C26	1.207152
O10	C32	1.418673
O10	C29	1.321398
O11	C33	1.422506
O11	C30	1.318364
N12	C19	1.441194
N12	H39	1.009094
N13	C26	1.367154
N13	H40	1.025573
N14	C26	1.385545
N14	C27	1.376266
N14	H54	1.008819
N15	C29	1.324458
N15	C27	1.321805
N16	C30	1.329264
N16	C27	1.321925
C17	C21	1.392752
C17	C20	1.383678
C18	C19	1.509989
C18	C22	1.388177
C18	C20	1.386239
C19	H35	1.093826
C19	H34	1.092172
C20	H36	1.079309
C21	C24	1.492686
C21	C23	1.389511
C22	C23	1.384530
C22	H37	1.083721
C23	H38	1.081495
C25	H43	1.089058
C25	H41	1.087440
C25	H42	1.087157
C28	H44	1.090227
C28	H45	1.090164
C28	H46	1.086221
C29	C31	1.389858
C30	C31	1.385937
C31	H47	1.079037
C32	H49	1.090472
C32	H50	1.090414
C32	H48	1.086809
C33	H52	1.090959
C33	H51	1.089997
C33	H53	1.086708

Total SCF energy

	Value	Units
Total Energy	-2407.83949188	Eh
Nuclear Repulsion	4072.34796025	Eh
Electronic Energy	-6480.18745212	Eh
One Electron Energy	-11407.33475067	Eh
Two Electron Energy	4927.14729854	Eh
Potential Energy	-4807.51075298	Eh
Kinetic Energy	2399.67126111	Eh
Virial Ratio	2.00340390
Dispersion correction	-0.032170876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.41567	6.02339	-2.39228
y	-0.26009	0.73079	0.47070
z	7.87217	-6.27145	1.60073
μ [Debye]			7.41354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83949188	Eh
Final Single Point Energy	-2407.87166275
Nuclear Repulsion	4072.34796025	Eh
Dispersion correction	-0.032170876	Eh

Report data

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