metsulfuron-methyl_CONF36_gas

Title:	metsulfuron-methyl_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429822
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_CONF36_gas
S	1.452855	1.885372	-0.687853
O	1.850457	3.189257	-0.226712
O	1.221279	1.619105	-2.090404
O	2.308937	-1.490363	-2.740376
O	0.551975	-1.221413	-1.383496
O	0.674626	1.868646	2.199436
O	-5.112933	-1.625716	2.022134
N	0.022084	1.439553	0.055352
N	-1.322194	0.878768	1.875613
N	-2.250283	0.068834	-0.092950
N	-3.228470	-0.357378	2.001865
N	-4.181038	-1.255758	0.036654
C	2.636201	0.702070	-0.082772
C	2.721836	-0.572600	-0.640698
C	3.529132	1.121144	0.889521
C	3.733047	-1.419435	-0.207937
C	4.517086	0.253585	1.327926
C	4.620158	-1.012043	0.777138
C	1.722354	-1.101403	-1.621326
C	-0.129245	1.438984	1.413996
C	-2.294628	0.178630	1.222566
C	-3.211883	-0.676335	-0.640726
C	-4.140775	-1.053546	1.351374
C	1.460213	-2.018178	-3.754285
C	-3.160451	-0.849995	-2.118532
C	-5.136852	-1.480803	3.434093
H	3.452346	2.118023	1.298040
H	-0.667105	0.923793	-0.506938
H	3.825422	-2.408068	-0.637137
H	5.210691	0.575357	2.092458
H	5.396943	-1.687553	1.109343
H	-2.168393	-1.192465	-2.412592
H	-3.326259	0.108682	-2.612055
H	-3.914728	-1.556015	-2.452387
H	0.917283	-2.897940	-3.408149
H	0.745182	-1.268689	-4.093135
H	-5.224525	-0.435538	3.731381
H	-6.012506	-2.029407	3.769571
H	-4.243309	-1.900599	3.896922
H	2.114797	-2.293351	-4.576050
H	-1.414886	0.902371	2.880452

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	O2	1.439046
S1	O3	1.446262
S1	C13	1.779504
S1	N8	1.672786
O4	C19	1.321984
O4	C24	1.423704
O5	C19	1.200314
O6	C20	1.203218
O7	C23	1.312398
O7	C26	1.419577
N8	H28	1.028183
N8	C20	1.367046
N9	C21	1.364658
N9	C20	1.396445
N9	H41	1.009381
N10	C21	1.320835
N10	C22	1.334170
N11	C21	1.329162
N11	C23	1.319124
N12	C23	1.330789
N12	C22	1.316752
C13	C14	1.394058
C13	C15	1.385028
C14	C19	1.496739
C14	C16	1.388150
C15	C17	1.385969
C15	H27	1.080070
C16	C18	1.386833
C16	H29	1.081731
C17	H30	1.081265
C17	C18	1.384126
C18	H31	1.081697
C22	C25	1.488863
C24	H40	1.086047
C24	H36	1.089873
C24	H35	1.090213
C25	H32	1.089925
C25	H34	1.085752
C25	H33	1.090926
C26	H37	1.090250
C26	H38	1.086408
C26	H39	1.090348

Total SCF energy

	Value	Units
Total Energy	-1666.00855615	Eh
Nuclear Repulsion	2662.34532521	Eh
Electronic Energy	-4328.35388137	Eh
One Electron Energy	-7575.18892070	Eh
Two Electron Energy	3246.83503933	Eh
Potential Energy	-3326.17636607	Eh
Kinetic Energy	1660.16780991	Eh
Virial Ratio	2.00351817
Dispersion correction	-0.021541661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84168	4.76861	-0.07307
y	-12.90510	10.89994	-2.00516
z	-2.20233	2.73287	0.53055
μ [Debye]			5.27537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00855615	Eh
Final Single Point Energy	-1666.03009782
Nuclear Repulsion	2662.34532521	Eh
Dispersion correction	-0.021541661	Eh

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