metsulfuron-methyl_CONF40_gas

Title:	metsulfuron-methyl_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426231
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_CONF40_gas
S	1.823702	0.405325	1.631305
O	1.857202	-0.989947	2.010101
O	2.296832	1.431662	2.521940
O	2.667913	-2.786210	-0.629187
O	0.683791	-1.752868	-0.637153
O	0.447809	2.870468	0.623085
O	-5.600211	0.387138	-1.136090
N	0.220169	0.684743	1.239707
N	-1.547563	1.877163	0.296262
N	-2.125701	-0.354333	0.569955
N	-3.594329	1.187224	-0.427054
N	-4.203356	-1.086243	-0.231762
C	2.662085	0.580339	0.071581
C	2.680753	-0.469112	-0.845332
C	3.346498	1.759492	-0.173263
C	3.413140	-0.315784	-2.014341
C	4.050748	1.905619	-1.357954
C	4.085105	0.868966	-2.274726
C	1.883123	-1.723428	-0.666408
C	-0.218506	1.873854	0.726644
C	-2.443582	0.857341	0.151352
C	-3.036987	-1.301350	0.339164
C	-4.429184	0.177365	-0.582248
C	2.028347	-4.044677	-0.446117
C	-2.685215	-2.683762	0.763653
C	-5.926708	1.701521	-1.559817
H	3.327126	2.555796	0.556334
H	-0.398833	-0.132730	1.154201
H	3.452079	-1.123911	-2.732601
H	4.577172	2.828805	-1.557378
H	4.641259	0.976526	-3.196247
H	-2.591454	-2.726091	1.849785
H	-1.715522	-2.959492	0.349415
H	-3.444057	-3.392009	0.445174
H	1.490364	-4.074178	0.501402
H	1.334636	-4.266163	-1.257384
H	-5.233350	2.063687	-2.319254
H	-6.925094	1.632237	-1.982603
H	-5.930663	2.404958	-0.727033
H	2.824125	-4.783740	-0.434825
H	-1.853213	2.768972	-0.064428

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	1.779397
S1	N8	1.674139
S1	O2	1.446165
S1	O3	1.438906
O4	C24	1.423481
O4	C19	1.321660
O5	C19	1.200050
O6	C20	1.203304
O7	C26	1.419066
O7	C23	1.312269
N8	C20	1.367353
N8	H28	1.028949
N9	C20	1.397008
N9	C21	1.365242
N9	H41	1.009377
N10	C22	1.334372
N10	C21	1.320769
N11	C21	1.329509
N11	C23	1.319425
N12	C23	1.330618
N12	C22	1.316299
C13	C14	1.393709
C13	C15	1.385197
C14	C19	1.497176
C14	C16	1.387978
C15	C17	1.385934
C15	H27	1.080179
C16	C18	1.386712
C16	H29	1.081889
C17	C18	1.384305
C17	H30	1.081279
C18	H31	1.081701
C22	C25	1.488287
C24	H36	1.090158
C24	H35	1.089995
C24	H40	1.086096
C25	H32	1.090993
C25	H33	1.089920
C25	H34	1.085764
C26	H37	1.090254
C26	H39	1.090123
C26	H38	1.086427

Total SCF energy

	Value	Units
Total Energy	-1666.00829064	Eh
Nuclear Repulsion	2663.28946289	Eh
Electronic Energy	-4329.29775354	Eh
One Electron Energy	-7577.06036101	Eh
Two Electron Energy	3247.76260747	Eh
Potential Energy	-3326.17078476	Eh
Kinetic Energy	1660.16249412	Eh
Virial Ratio	2.00352122
Dispersion correction	-0.021628189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01577	5.52643	-0.48934
y	-8.24363	7.84519	-0.39845
z	-9.30042	7.35210	-1.94832
μ [Debye]			5.20551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00829064	Eh
Final Single Point Energy	-1666.02991883
Nuclear Repulsion	2663.28946289	Eh
Dispersion correction	-0.021628189	Eh

Report data

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