cloransulam-methyl_CONF28_gas

Title:	cloransulam-methyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430641
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_CONF28_gas
Cl	4.558767	0.039233	1.654292
S	1.461718	1.805849	1.305068
F	-5.125281	0.877832	-1.798381
O	-2.394472	-1.852388	0.549877
O	1.721659	1.010818	2.474616
O	1.625748	3.231050	1.243453
O	-0.268016	-1.199078	-2.208131
O	0.768250	0.769913	-2.201542
N	-1.822721	0.298413	0.269645
N	2.355876	1.164430	0.043385
N	-0.651797	0.210260	0.914085
N	-0.971872	2.308328	0.114931
N	-3.788820	-0.472610	-0.639274
C	-0.203509	1.435189	0.780329
C	-2.012300	1.577584	-0.214960
C	2.480743	-0.233581	-0.056405
C	1.665004	-1.015247	-0.893198
C	-2.715932	-0.700707	0.045364
C	3.454221	-0.873508	0.712574
C	-3.189485	1.834159	-0.943445
C	1.810972	-2.398203	-0.912227
C	3.583743	-2.253355	0.692315
C	-4.004930	0.758046	-1.108139
C	2.756873	-3.013497	-0.113684
C	0.695298	-0.369849	-1.815496
C	-3.292145	-2.960477	0.363857
C	-4.443150	-2.926904	1.341968
C	-1.166466	-0.709830	-3.199693
H	2.163446	1.641735	-0.831661
H	-3.402445	2.812770	-1.343164
H	1.185508	-2.997481	-1.557085
H	4.342105	-2.723738	1.302283
H	2.863414	-4.089338	-0.129282
H	-3.648592	-2.974521	-0.666983
H	-2.662884	-3.832913	0.526785
H	-5.029647	-3.839099	1.230290
H	-4.088050	-2.883102	2.370821
H	-5.106146	-2.083471	1.158435
H	-0.653324	-0.535508	-4.145705
H	-1.646852	0.219255	-2.893658
H	-1.917245	-1.483885	-3.330535

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	1.714628
S2	O5	1.437876
S2	O6	1.435932
S2	C14	1.784859
S2	N10	1.674151
F3	C23	1.321351
O4	C18	1.297782
O4	C26	1.438152
O7	C25	1.330322
O7	C28	1.424700
O8	C25	1.205575
N9	C18	1.358811
N9	C15	1.380964
N9	N11	1.339454
N10	C16	1.407119
N10	H29	1.015162
N11	C14	1.311222
N12	C15	1.313509
N12	C14	1.339966
N13	C18	1.292999
N13	C23	1.334561
C15	C20	1.407937
C16	C19	1.395885
C16	C17	1.405935
C17	C21	1.390768
C17	C25	1.485766
C19	C22	1.386061
C20	H30	1.078335
C20	C23	1.360182
C21	H31	1.079899
C21	C24	1.382384
C22	H32	1.080941
C22	C24	1.382449
C24	H33	1.081216
C26	H35	1.087961
C26	H34	1.090817
C26	C27	1.510841
C27	H37	1.089290
C27	H38	1.088406
C27	H36	1.090207
C28	H39	1.090248
C28	H41	1.086255
C28	H40	1.089783

Total SCF energy

	Value	Units
Total Energy	-2187.66890570	Eh
Nuclear Repulsion	3280.03664361	Eh
Electronic Energy	-5467.70554931	Eh
One Electron Energy	-9528.79387255	Eh
Two Electron Energy	4061.08832324	Eh
Potential Energy	-4368.73978399	Eh
Kinetic Energy	2181.07087829	Eh
Virial Ratio	2.00302513
Dispersion correction	-0.027058037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77338	15.92571	-1.84767
y	-22.02662	19.05816	-2.96846
z	-8.42349	6.91312	-1.51037
μ [Debye]			9.68115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.6689057	Eh
Final Single Point Energy	-2187.69596374
Nuclear Repulsion	3280.03664361	Eh
Dispersion correction	-0.027058037	Eh

Report data

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