metsulfuron-methyl_CONF26_gas

Title:	metsulfuron-methyl_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426247
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_CONF26_gas
S	1.355219	1.976971	-0.652658
O	1.745280	3.269710	-0.154557
O	1.068363	1.765898	-2.054594
O	2.178511	-1.317968	-2.878102
O	0.486730	-1.108647	-1.431128
O	0.726743	1.769000	2.261837
O	-4.922183	-1.942202	2.160428
N	-0.033056	1.468186	0.131965
N	-1.249929	0.729025	1.979206
N	-2.283922	0.050555	0.013289
N	-3.090971	-0.598970	2.123705
N	-4.147592	-1.365735	0.156449
C	2.590655	0.795138	-0.154862
C	2.681873	-0.449626	-0.776743
C	3.522448	1.194713	0.788483
C	3.741293	-1.282111	-0.441746
C	4.557791	0.339288	1.131412
C	4.669146	-0.893790	0.513026
C	1.642676	-0.966261	-1.721272
C	-0.106600	1.365606	1.493151
C	-2.237212	0.043205	1.333104
C	-3.253100	-0.687143	-0.531350
C	-4.021645	-1.274799	1.478081
C	1.287230	-1.832274	-3.861902
C	-3.300867	-0.730192	-2.019000
C	-4.860247	-1.907759	3.578278
H	3.440164	2.168328	1.248599
H	-0.740193	0.974647	-0.427208
H	3.839366	-2.245665	-0.923429
H	5.281005	0.645268	1.874750
H	5.483050	-1.558882	0.768635
H	-4.067627	-1.417599	-2.363136
H	-2.327220	-1.030298	-2.406730
H	-3.508208	0.264955	-2.414635
H	0.531747	-1.093601	-4.128710
H	1.899790	-2.055183	-4.730543
H	-3.923922	-2.323569	3.950925
H	-4.968245	-0.893120	3.962150
H	-5.691484	-2.517022	3.921740
H	0.791532	-2.741242	-3.520214
H	-1.277414	0.667196	2.986303

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	1.780683
S1	N8	1.673859
S1	O3	1.446466
S1	O2	1.439245
O4	C24	1.423641
O4	C19	1.322525
O5	C19	1.200278
O6	C20	1.203356
O7	C26	1.419620
O7	C23	1.312247
N8	C20	1.367025
N8	H28	1.027764
N9	C20	1.395953
N9	C21	1.364743
N9	H41	1.009367
N10	C22	1.334217
N10	C21	1.320662
N11	C21	1.329038
N11	C23	1.318988
N12	C23	1.330730
N12	C22	1.316689
C13	C14	1.394451
C13	C15	1.384846
C14	C19	1.496321
C14	C16	1.388389
C15	C17	1.386105
C15	H27	1.080002
C16	C18	1.386829
C16	H29	1.081699
C17	C18	1.383937
C17	H30	1.081302
C18	H31	1.081722
C22	C25	1.489039
C24	H40	1.090271
C24	H35	1.089761
C24	H36	1.086027
C25	H34	1.090796
C25	H33	1.090131
C25	H32	1.085762
C26	H38	1.090190
C26	H37	1.090169
C26	H39	1.086334

Total SCF energy

	Value	Units
Total Energy	-1666.00831885	Eh
Nuclear Repulsion	2663.88375560	Eh
Electronic Energy	-4329.89207445	Eh
One Electron Energy	-7578.26775890	Eh
Two Electron Energy	3248.37568445	Eh
Potential Energy	-3326.17277673	Eh
Kinetic Energy	1660.16445788	Eh
Virial Ratio	2.00352005
Dispersion correction	-0.021547712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.63670	4.64214	0.00545
y	-13.01389	10.95313	-2.06077
z	-2.60014	3.03895	0.43881
μ [Debye]			5.35550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00831885	Eh
Final Single Point Energy	-1666.02986656
Nuclear Repulsion	2663.8837556	Eh
Dispersion correction	-0.021547712	Eh

Report data

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