metsulfuron-methyl_CONF21_gas

Title:	metsulfuron-methyl_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426252
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metsulfuron-methyl_CONF21_gas
S	1.605576	0.985626	1.526841
O	1.605352	-0.194960	2.361430
O	1.947226	2.280036	2.056579
O	2.681972	-2.821790	0.324919
O	0.749960	-1.756895	-0.034796
O	0.327827	2.934693	-0.361350
O	-5.608715	-0.079527	-1.589760
N	0.064347	1.041547	0.886409
N	-1.641400	1.844030	-0.480114
N	-2.219463	-0.218994	0.416769
N	-3.643669	0.929216	-1.059589
N	-4.251030	-1.195930	-0.227337
C	2.656594	0.673359	0.122049
C	2.810090	-0.612379	-0.398121
C	3.408257	1.732764	-0.358142
C	3.746495	-0.812521	-1.403980
C	4.319160	1.519226	-1.381374
C	4.490198	0.247846	-1.899600
C	1.949376	-1.766925	0.004907
C	-0.340027	2.003443	0.004398
C	-2.522579	0.809415	-0.355641
C	-3.111556	-1.210461	0.432491
C	-4.465326	-0.096662	-0.945912
C	1.975105	-4.000985	0.694093
C	-2.767284	-2.403548	1.254370
C	-5.913356	1.048368	-2.396117
H	3.285636	2.716802	0.069837
H	-0.537078	0.216964	1.013209
H	3.891023	-1.803434	-1.812495
H	4.901154	2.347550	-1.761164
H	5.208573	0.073726	-2.689296
H	-1.775458	-2.762988	0.980795
H	-3.502071	-3.191657	1.120409
H	-2.725240	-2.130211	2.309624
H	1.320220	-4.345741	-0.106198
H	2.733425	-4.752354	0.893425
H	-5.949352	1.966388	-1.809662
H	-5.187350	1.176419	-3.199131
H	-6.893300	0.848306	-2.820266
H	1.381266	-3.835896	1.592549
H	-1.930368	2.577871	-1.110029

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	C13	1.782019
S1	N8	1.669930
S1	O2	1.445795
S1	O3	1.439738
O4	C24	1.423535
O4	C19	1.323573
O5	C19	1.200115
O6	C20	1.202924
O7	C26	1.419565
O7	C23	1.312316
N8	C20	1.366274
N8	H28	1.028459
N9	C20	1.397761
N9	C21	1.364697
N9	H41	1.009365
N10	C22	1.333823
N10	C21	1.321409
N11	C21	1.329187
N11	C23	1.319268
N12	C23	1.330663
N12	C22	1.316809
C13	C14	1.395443
C13	C15	1.384890
C14	C19	1.495405
C14	C16	1.388763
C15	C17	1.386487
C15	H27	1.080061
C16	C18	1.386763
C16	H29	1.081518
C17	C18	1.383553
C17	H30	1.081239
C18	H31	1.081665
C22	C25	1.489115
C24	H35	1.090044
C24	H40	1.089551
C24	H36	1.085973
C25	H34	1.090890
C25	H32	1.089844
C25	H33	1.085805
C26	H38	1.090098
C26	H37	1.089948
C26	H39	1.086378

Total SCF energy

	Value	Units
Total Energy	-1666.00857935	Eh
Nuclear Repulsion	2653.89351863	Eh
Electronic Energy	-4319.90209798	Eh
One Electron Energy	-7558.33148713	Eh
Two Electron Energy	3238.42938915	Eh
Potential Energy	-3326.17288372	Eh
Kinetic Energy	1660.16430437	Eh
Virial Ratio	2.00352030
Dispersion correction	-0.021278426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91462	4.69324	-0.22138
y	-11.18323	10.10258	-1.08065
z	-6.86586	5.09189	-1.77397
μ [Debye]			5.30972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00857935	Eh
Final Single Point Energy	-1666.02985778
Nuclear Repulsion	2653.89351863	Eh
Dispersion correction	-0.021278426	Eh

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