cloransulam-methyl_CONF281_gas

Title:	cloransulam-methyl_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430640
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF281_gas
Cl	0.680748	1.671145	1.758078
S	1.238195	0.297638	-1.927093
F	-4.758264	3.439695	0.875597
O	-3.290178	-0.833200	0.780513
O	1.664928	1.255445	-2.908215
O	1.186716	-1.124786	-2.149775
O	3.248820	-3.296856	-0.950864
O	4.251455	-1.319008	-1.239666
N	-2.115060	0.754884	-0.288869
N	2.168726	0.557183	-0.575038
N	-1.131491	-0.054585	-0.705893
N	-0.758391	2.079660	-1.378342
N	-4.046951	1.328418	0.823484
C	-0.367443	0.797747	-1.341227
C	-1.882570	2.051685	-0.699466
C	2.073805	-0.297325	0.532550
C	2.627683	-1.579660	0.490861
C	-3.197731	0.423664	0.464102
C	1.402024	0.100736	1.688829
C	-2.812059	3.038686	-0.323168
C	2.477822	-2.431096	1.578023
C	1.298106	-0.730155	2.789985
C	-3.844306	2.591062	0.440059
C	1.831630	-2.004577	2.725698
C	3.458567	-2.014879	-0.675220
C	-4.409509	-1.246379	1.584260
C	-4.238805	-2.716949	1.868683
C	3.972338	-3.832289	-2.051233
H	2.364624	1.535190	-0.402245
H	-2.686707	4.069336	-0.613945
H	2.891513	-3.428450	1.537112
H	0.788917	-0.384386	3.678638
H	1.742683	-2.666445	3.576059
H	-4.431673	-0.657590	2.503057
H	-5.334446	-1.044376	1.040831
H	-5.073485	-3.061966	2.477992
H	-4.225404	-3.304701	0.952061
H	-3.318325	-2.913411	2.416760
H	3.723722	-3.309592	-2.974454
H	3.668903	-4.872531	-2.129689
H	5.049629	-3.776288	-1.893161

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.729514
S2	N10	1.661717
S2	O5	1.436000
S2	O6	1.440669
S2	C14	1.780848
F3	C23	1.321057
O4	C26	1.438620
O4	C18	1.299373
O7	C25	1.327945
O7	C28	1.421611
O8	C25	1.196456
N9	C15	1.379976
N9	C18	1.359724
N9	N11	1.340357
N10	C16	1.402122
N10	H29	1.012290
N11	C14	1.309156
N12	C14	1.340716
N12	C15	1.313558
N13	C23	1.335047
N13	C18	1.291863
C15	C20	1.407026
C16	C17	1.397463
C16	C19	1.395250
C17	C25	1.496505
C17	C21	1.389001
C19	C22	1.383374
C20	C23	1.359565
C20	H30	1.078195
C21	H31	1.080523
C21	C24	1.384428
C22	H32	1.080987
C22	C24	1.383088
C24	H33	1.081247
C26	C27	1.507519
C26	H34	1.091491
C26	H35	1.091617
C27	H38	1.089160
C27	H36	1.089488
C27	H37	1.088957
C28	H39	1.089660
C28	H41	1.090265
C28	H40	1.086431

Total SCF energy

	Value	Units
Total Energy	-2187.66971792	Eh
Nuclear Repulsion	3199.13829779	Eh
Electronic Energy	-5386.80801571	Eh
One Electron Energy	-9367.48697741	Eh
Two Electron Energy	3980.67896170	Eh
Potential Energy	-4368.73678187	Eh
Kinetic Energy	2181.06706395	Eh
Virial Ratio	2.00302726
Dispersion correction	-0.023538568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53935	-1.01601	-1.55536
y	-27.74394	26.47993	-1.26401
z	6.24421	-3.92219	2.32202
μ [Debye]			7.79659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66971792	Eh
Final Single Point Energy	-2187.69325649
Nuclear Repulsion	3199.13829779	Eh
Dispersion correction	-0.023538568	Eh

Report data

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