cloransulam-methyl_CONF76_gas

Title:	cloransulam-methyl_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430604
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_CONF76_gas
Cl	4.678925	0.598569	1.776719
S	1.134581	0.692690	1.933544
F	-4.120247	0.843602	-3.190854
O	-4.075779	-0.532816	1.109222
O	0.700033	0.294202	3.243757
O	1.860779	1.900897	1.650592
O	0.558673	-1.480440	-2.510213
O	0.430116	-2.079183	-0.372893
N	-2.209123	0.354425	0.224140
N	2.013642	-0.581651	1.313080
N	-1.451196	0.219697	1.321638
N	-0.259586	1.142496	-0.372821
N	-4.104127	0.168857	-1.069029
C	-0.314647	0.704930	0.896213
C	-1.479010	0.915885	-0.803741
C	2.771408	-0.406113	0.141477
C	2.318894	-0.817043	-1.122776
C	-3.510270	-0.007835	0.065652
C	4.034835	0.178566	0.243626
C	-2.123094	1.116920	-2.039048
C	3.118014	-0.616951	-2.243945
C	4.816093	0.384444	-0.882204
C	-3.421406	0.715084	-2.076905
C	4.354831	-0.010895	-2.124098
C	1.013392	-1.513191	-1.265288
C	-5.450552	-0.945004	0.992919
C	-5.845410	-1.580318	2.301282
C	-0.632753	-2.206245	-2.780949
H	1.497539	-1.453896	1.361436
H	-1.606085	1.555303	-2.877599
H	2.773477	-0.935981	-3.216255
H	5.789809	0.841719	-0.775715
H	4.970243	0.143427	-2.999513
H	-6.066056	-0.072767	0.764666
H	-5.546743	-1.643799	0.160155
H	-6.884306	-1.902866	2.239561
H	-5.234563	-2.454004	2.523155
H	-5.759740	-0.879541	3.130342
H	-0.512164	-3.268898	-2.569900
H	-0.833717	-2.064211	-3.838871
H	-1.474779	-1.828537	-2.201149

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	1.715118
S2	C14	1.782265
S2	O6	1.437772
S2	O5	1.436761
S2	N10	1.667834
F3	C23	1.321279
O4	C26	1.439940
O4	C18	1.297861
O7	C25	1.325775
O7	C28	1.421122
O8	C25	1.207032
N9	C15	1.380160
N9	C18	1.359902
N9	N11	1.340562
N10	C16	1.406299
N10	H29	1.014649
N11	C14	1.306974
N12	C14	1.343482
N12	C15	1.313027
N13	C18	1.292821
N13	C23	1.334274
C15	C20	1.407566
C16	C17	1.404268
C16	C19	1.395898
C17	C25	1.486360
C17	C21	1.391276
C19	C22	1.385728
C20	H30	1.078261
C20	C23	1.359603
C21	H31	1.079756
C21	C24	1.382528
C22	H32	1.081001
C22	C24	1.382518
C24	H33	1.081156
C26	H34	1.091669
C26	H35	1.091358
C26	C27	1.507100
C27	H38	1.088930
C27	H36	1.089565
C27	H37	1.088893
C28	H39	1.090099
C28	H41	1.089880
C28	H40	1.086167

Total SCF energy

	Value	Units
Total Energy	-2187.67239847	Eh
Nuclear Repulsion	3198.36515959	Eh
Electronic Energy	-5386.03755806	Eh
One Electron Energy	-9365.90519833	Eh
Two Electron Energy	3979.86764027	Eh
Potential Energy	-4368.75382065	Eh
Kinetic Energy	2181.08142218	Eh
Virial Ratio	2.00302188
Dispersion correction	-0.024522664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.44498	18.85328	-1.59170
y	-14.35884	13.08502	-1.27382
z	-7.15348	4.84689	-2.30659
μ [Debye]			7.82464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67239847	Eh
Final Single Point Energy	-2187.69692113
Nuclear Repulsion	3198.36515959	Eh
Dispersion correction	-0.024522664	Eh

Report data

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