cloransulam-methyl_CONF16_gas

Title:	cloransulam-methyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430675
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_CONF16_gas
Cl	4.535074	1.213518	0.146928
S	1.424297	0.938054	2.039909
F	-5.394907	-1.144688	0.278239
O	-2.213346	1.216856	-1.892865
O	1.484960	0.633138	3.443823
O	1.844463	2.185816	1.464764
O	0.677439	-2.537421	0.703129
O	-0.787010	-1.949321	-0.874272
N	-1.852284	0.577280	0.225897
N	2.254668	-0.294390	1.271530
N	-0.615553	1.082397	0.307578
N	-1.134025	-0.077992	2.185322
N	-3.839314	0.031490	-0.797355
C	-0.251573	0.658917	1.492398
C	-2.165977	-0.123864	1.368192
C	2.320283	-0.311371	-0.136070
C	1.393618	-1.004677	-0.928647
C	-2.680207	0.599190	-0.852109
C	3.323567	0.421689	-0.771797
C	-3.428428	-0.738316	1.439566
C	1.453120	-0.916875	-2.313443
C	3.384017	0.492787	-2.155451
C	-4.189475	-0.606407	0.319558
C	2.444182	-0.169947	-2.923242
C	0.302253	-1.853827	-0.372624
C	-2.997128	1.201813	-3.098123
C	-2.140833	1.781827	-4.195404
C	-0.292235	-3.393371	1.306368
H	2.098097	-1.188424	1.719385
H	-3.747143	-1.276877	2.317656
H	0.719718	-1.441822	-2.909532
H	4.171410	1.066771	-2.623349
H	2.492959	-0.109068	-4.001789
H	-3.296437	0.176398	-3.320991
H	-3.905929	1.785807	-2.940262
H	-1.843617	2.806292	-3.976335
H	-1.241099	1.187851	-4.350615
H	-2.706918	1.786498	-5.126359
H	-1.134863	-2.822810	1.692983
H	0.219147	-3.883283	2.129556
H	-0.651960	-4.140398	0.600103

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	1.714292
S2	O5	1.437925
S2	C14	1.785000
S2	O6	1.436747
S2	N10	1.672974
F3	C23	1.320803
O4	C26	1.437772
O4	C18	1.297168
O7	C28	1.427170
O7	C25	1.328650
O8	C25	1.203023
N9	N11	1.338401
N9	C18	1.359424
N9	C15	1.376533
N10	H29	1.012119
N10	C16	1.409231
N11	C14	1.309815
N12	C15	1.317092
N12	C14	1.342349
N13	C23	1.333049
N13	C18	1.291824
C15	C20	1.405855
C16	C17	1.402697
C16	C19	1.395745
C17	C21	1.388852
C17	C25	1.490401
C19	C22	1.386798
C20	H30	1.078271
C20	C23	1.360518
C21	C24	1.382736
C21	H31	1.081097
C22	C24	1.382754
C22	H32	1.080913
C24	H33	1.081364
C26	H34	1.091207
C26	H35	1.091736
C26	C27	1.507874
C27	H36	1.088971
C27	H38	1.089565
C27	H37	1.089229
C28	H40	1.085893
C28	H41	1.089156
C28	H39	1.088592

Total SCF energy

	Value	Units
Total Energy	-2187.67047896	Eh
Nuclear Repulsion	3292.14964748	Eh
Electronic Energy	-5479.82012644	Eh
One Electron Energy	-9553.22392322	Eh
Two Electron Energy	4073.40379678	Eh
Potential Energy	-4368.73973573	Eh
Kinetic Energy	2181.06925677	Eh
Virial Ratio	2.00302660
Dispersion correction	-0.027117302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.33529	8.30813	-1.02716
y	-6.48099	5.17024	-1.31075
z	-20.03296	17.78185	-2.25111
μ [Debye]			7.11733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67047896	Eh
Final Single Point Energy	-2187.69759626
Nuclear Repulsion	3292.14964748	Eh
Dispersion correction	-0.027117302	Eh

Report data

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