metsulfuron-methyl_CONF10_gas

Title:	metsulfuron-methyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426264
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_CONF10_gas
S	1.463168	0.161153	-1.628507
O	1.811316	0.982650	-2.759093
O	1.364510	-1.277596	-1.748219
O	2.496278	-2.531251	1.401276
O	0.632362	-1.330486	1.125688
O	0.432783	2.831408	-0.746897
O	-3.425695	-2.138443	-0.252256
N	-0.033553	0.623257	-1.053389
N	-1.607738	2.078428	-0.148765
N	-3.711236	1.707398	0.635018
N	-2.461419	-0.082033	-0.240214
N	-4.634315	-0.458899	0.575330
C	2.599050	0.543875	-0.310142
C	2.755206	-0.298512	0.791865
C	3.415871	1.648609	-0.484373
C	3.762067	-0.014394	1.705906
C	4.397005	1.932254	0.452753
C	4.572529	1.099024	1.543059
C	1.828215	-1.430653	1.093625
C	-0.326603	1.901243	-0.669692
C	-2.622230	1.194343	0.085530
C	-4.688526	0.832942	0.858204
C	-3.496211	-0.861661	0.031103
C	1.722077	-3.669000	1.764098
C	-5.930130	1.352066	1.500075
C	-2.227151	-2.645919	-0.829104
H	3.288556	2.281092	-1.350294
H	-0.703105	-0.118137	-0.830446
H	3.908009	-0.661131	2.560172
H	5.027511	2.800465	0.319436
H	5.344640	1.309733	2.270607
H	-6.195298	2.325938	1.093497
H	-5.757287	1.486461	2.569587
H	-6.753078	0.654599	1.372841
H	1.113000	-3.475683	2.647353
H	1.071161	-3.979764	0.946908
H	-2.009780	-2.176251	-1.789117
H	-1.372597	-2.511468	-0.165827
H	-2.406505	-3.706116	-0.983771
H	2.436006	-4.458826	1.978596
H	-1.806125	3.028054	0.131050

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	1.781794
S1	N8	1.668674
S1	O3	1.447088
S1	O2	1.440239
O4	C24	1.423201
O4	C19	1.323735
O5	C19	1.200469
O6	C20	1.203260
O7	C26	1.423655
O7	C23	1.309747
N8	C20	1.366144
N8	H28	1.023557
N9	C20	1.394298
N9	C21	1.365904
N9	H41	1.009675
N10	C22	1.330256
N10	C21	1.323290
N11	C21	1.327066
N11	C23	1.323717
N12	C23	1.324266
N12	C22	1.323559
C13	C14	1.395858
C13	C15	1.384915
C14	C19	1.494026
C14	C16	1.389231
C15	C17	1.386104
C15	H27	1.079844
C16	C18	1.386747
C16	H29	1.081359
C17	C18	1.383419
C17	H30	1.081250
C18	H31	1.081610
C22	C25	1.490996
C24	H35	1.090177
C24	H36	1.089984
C24	H40	1.086061
C25	H33	1.091693
C25	H32	1.088139
C25	H34	1.086228
C26	H37	1.090625
C26	H38	1.090081
C26	H39	1.086327

Total SCF energy

	Value	Units
Total Energy	-1666.00868814	Eh
Nuclear Repulsion	2683.46637628	Eh
Electronic Energy	-4349.47506442	Eh
One Electron Energy	-7617.14405861	Eh
Two Electron Energy	3267.66899419	Eh
Potential Energy	-3326.16923720	Eh
Kinetic Energy	1660.16054906	Eh
Virial Ratio	2.00352263
Dispersion correction	-0.022242338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20309	4.53497	0.33188
y	-7.37341	6.81280	-0.56061
z	10.17314	-8.34238	1.83077
μ [Debye]			4.93930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00868814	Eh
Final Single Point Energy	-1666.03093048
Nuclear Repulsion	2683.46637628	Eh
Dispersion correction	-0.022242338	Eh

Report data

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