metsulfuron-methyl_CONF44_gas

Title:	metsulfuron-methyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426227
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_CONF44_gas
S	1.487621	1.828314	-0.705164
O	1.878509	3.139964	-0.261380
O	1.281489	1.535753	-2.106461
O	2.405453	-1.526803	-2.718178
O	0.619161	-1.299866	-1.391924
O	0.650199	1.901607	2.161888
O	-5.223970	-1.442181	1.985854
N	0.041748	1.400394	0.020528
N	-1.358798	0.941889	1.827175
N	-2.232658	0.026336	-0.120344
N	-3.301252	-0.233728	1.957818
N	-4.195289	-1.249253	0.022878
C	2.656335	0.655262	-0.055007
C	2.761891	-0.622067	-0.602489
C	3.516965	1.082257	0.942935
C	3.761453	-1.463990	-0.134818
C	4.491943	0.218944	1.417201
C	4.615819	-1.049065	0.875770
C	1.791006	-1.157997	-1.607735
C	-0.142392	1.455549	1.374107
C	-2.324693	0.225569	1.182207
C	-3.187500	-0.738439	-0.653343
C	-4.205985	-0.950619	1.319497
C	1.584916	-2.051312	-3.756735
C	-3.083142	-1.018476	-2.111828
C	-5.311478	-1.177661	3.377905
H	3.425085	2.081272	1.343096
H	-0.633427	0.862377	-0.537652
H	3.869518	-2.454559	-0.556021
H	5.159778	0.545811	2.202219
H	5.383777	-1.720590	1.235506
H	-3.821907	-1.752836	-2.418303
H	-2.079675	-1.371339	-2.348362
H	-3.240686	-0.099635	-2.678680
H	1.076106	-2.963808	-3.444854
H	0.842518	-1.319810	-4.075316
H	-5.389208	-0.109390	3.581226
H	-6.214551	-1.678720	3.714698
H	-4.451126	-1.572880	3.918283
H	2.255571	-2.271573	-4.582229
H	-1.482679	1.022151	2.825686

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	1.778946
S1	N8	1.673408
S1	O3	1.446276
S1	O2	1.438806
O4	C24	1.423724
O4	C19	1.321608
O5	C19	1.199967
O6	C20	1.203232
O7	C26	1.419660
O7	C23	1.312234
N8	C20	1.367160
N8	H28	1.028051
N9	C20	1.395980
N9	C21	1.364570
N9	H41	1.009363
N10	C22	1.334426
N10	C21	1.320910
N11	C21	1.328982
N11	C23	1.319063
N12	C23	1.330608
N12	C22	1.316755
C13	C14	1.393717
C13	C15	1.385243
C14	C19	1.496783
C14	C16	1.388047
C15	C17	1.385936
C15	H27	1.080093
C16	C18	1.386864
C16	H29	1.081812
C17	C18	1.384319
C17	H30	1.081249
C18	H31	1.081719
C22	C25	1.488788
C24	H35	1.090324
C24	H36	1.089837
C24	H40	1.086155
C25	H34	1.091059
C25	H33	1.089682
C25	H32	1.085811
C26	H37	1.090222
C26	H39	1.090143
C26	H38	1.086292

Total SCF energy

	Value	Units
Total Energy	-1666.00858895	Eh
Nuclear Repulsion	2658.80829667	Eh
Electronic Energy	-4324.81688562	Eh
One Electron Energy	-7568.11230336	Eh
Two Electron Energy	3243.29541775	Eh
Potential Energy	-3326.18002692	Eh
Kinetic Energy	1660.17143797	Eh
Virial Ratio	2.00351599
Dispersion correction	-0.021473907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92607	4.81271	-0.11337
y	-12.61517	10.69474	-1.92043
z	-2.03758	2.60390	0.56631
μ [Debye]			5.09732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00858895	Eh
Final Single Point Energy	-1666.03006285
Nuclear Repulsion	2658.80829667	Eh
Dispersion correction	-0.021473907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License