mesosulfuron_CONF311_gas

Title:	mesosulfuron_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428908
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_CONF311_gas
S	0.018081	0.589470	1.291195
S	5.552725	2.747729	0.245663
O	-1.004534	1.611927	1.358902
O	0.913722	0.366162	2.397963
O	-1.201087	3.019702	-1.846802
O	5.395081	3.294406	-1.088950
O	6.774500	2.936304	1.000559
O	-1.792283	0.911975	-1.390854
O	0.983069	-2.191195	0.759295
O	-4.807522	-5.621456	-0.032874
O	-5.212239	-1.049606	0.667573
N	5.287306	1.096958	0.188555
N	-0.818481	-0.809838	0.959925
N	-1.076963	-3.075619	0.520021
N	-2.937702	-4.346024	0.244698
N	-3.147924	-2.021807	0.597842
C	1.016248	0.883192	-0.154776
C	3.224230	0.891680	-1.107511
C	4.680163	0.527515	-1.003615
C	2.358573	0.566573	-0.068801
C	0.500993	1.536006	-1.276522
C	2.727595	1.575932	-2.203912
C	1.379344	1.892629	-2.288991
C	-0.959431	1.771558	-1.479189
C	4.195015	3.330850	1.238424
C	-0.209761	-2.018373	0.754223
C	-2.449389	-3.135448	0.454674
C	-2.557673	3.357719	-2.112149
C	-4.256865	-4.438181	0.174995
C	-4.470405	-2.130525	0.526376
C	-5.103563	-3.344346	0.311235
C	-3.956836	-6.748385	-0.168154
C	-4.569125	0.202799	0.870798
H	5.203768	0.809116	-1.921016
H	4.768854	-0.555896	-0.902399
H	2.740586	0.078458	0.817318
H	3.398280	1.879031	-2.997209
H	1.011939	2.423550	-3.156480
H	6.092214	0.598163	0.543279
H	-1.831610	-0.745794	0.815372
H	4.220860	2.839146	2.207269
H	3.252664	3.124285	0.737614
H	4.319607	4.405500	1.361619
H	-2.974330	2.750869	-2.916174
H	-2.551481	4.402491	-2.408738
H	-3.173698	3.236379	-1.221183
H	-6.177331	-3.433272	0.253822
H	-4.617276	-7.596388	-0.328555
H	-3.361076	-6.916236	0.729525
H	-3.282067	-6.646974	-1.018603
H	-5.371881	0.929453	0.962773
H	-3.975533	0.212686	1.786142
H	-3.929624	0.472080	0.030174
H	-0.611511	-3.959910	0.382412

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	1.781416
S1	N13	1.663622
S1	O3	1.447668
S1	O4	1.441171
S2	C25	1.780163
S2	N12	1.672948
S2	O6	1.450827
S2	O7	1.448504
O5	C28	1.423021
O5	C24	1.323405
O8	C24	1.200137
O9	C26	1.205295
O10	C32	1.418427
O10	C29	1.321580
O11	C33	1.422468
O11	C30	1.318575
N12	C19	1.454014
N12	H39	1.011189
N13	C26	1.368726
N13	H40	1.025391
N14	C26	1.387321
N14	C27	1.375283
N14	H54	1.008738
N15	C29	1.324214
N15	C27	1.322132
N16	C30	1.328865
N16	C27	1.322363
C17	C21	1.396413
C17	C20	1.381838
C18	C19	1.504377
C18	C20	1.390674
C18	C22	1.384537
C19	H34	1.093200
C19	H35	1.091737
C20	H36	1.081387
C21	C24	1.493117
C21	C23	1.387002
C22	C23	1.387558
C22	H37	1.082131
C23	H38	1.081388
C25	H43	1.088840
C25	H42	1.086971
C25	H41	1.086785
C28	H44	1.090104
C28	H46	1.089968
C28	H45	1.086072
C29	C31	1.389940
C30	C31	1.385834
C31	H47	1.078973
C32	H49	1.090381
C32	H50	1.090349
C32	H48	1.086747
C33	H52	1.091010
C33	H53	1.090010
C33	H51	1.086693

Total SCF energy

	Value	Units
Total Energy	-2407.83786915	Eh
Nuclear Repulsion	4060.16342390	Eh
Electronic Energy	-6468.00129305	Eh
One Electron Energy	-11383.05808731	Eh
Two Electron Energy	4915.05679426	Eh
Potential Energy	-4807.52846760	Eh
Kinetic Energy	2399.69059845	Eh
Virial Ratio	2.00339513
Dispersion correction	-0.032637747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90809	6.05344	-1.85466
y	-0.35276	-0.77826	-1.13103
z	-6.52424	5.12502	-1.39922
μ [Debye]			6.56788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83786915	Eh
Final Single Point Energy	-2407.8705069
Nuclear Repulsion	4060.1634239	Eh
Dispersion correction	-0.032637747	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License