cloransulam-methyl_CONF69_gas

Title:	cloransulam-methyl_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430610
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_CONF69_gas
Cl	4.574478	0.702951	1.765345
S	1.045442	0.538408	1.931864
F	-4.201882	0.620962	-3.200696
O	-4.231173	-0.426600	1.194654
O	0.638522	0.035972	3.215129
O	1.699362	1.802951	1.730900
O	0.619891	-1.438781	-2.648272
O	0.553779	-2.174475	-0.550398
N	-2.318456	0.263628	0.244061
N	1.993995	-0.635938	1.224935
N	-1.563461	0.142112	1.346103
N	-0.333900	0.916682	-0.393866
N	-4.227650	0.110050	-1.032466
C	-0.405181	0.544331	0.895673
C	-1.563446	0.728023	-0.812768
C	2.737568	-0.334800	0.068659
C	2.317022	-0.703694	-1.219397
C	-3.640862	-0.022541	0.111991
C	3.950296	0.341684	0.208727
C	-2.198136	0.881583	-2.059638
C	3.087680	-0.360081	-2.325130
C	4.702979	0.689574	-0.901951
C	-3.514817	0.541886	-2.074707
C	4.267008	0.343668	-2.167071
C	1.079464	-1.505026	-1.406270
C	-5.633961	-0.740823	1.123209
C	-6.071946	-1.153901	2.504503
C	-0.507100	-2.245929	-2.963232
H	1.538307	-1.542517	1.216625
H	-1.660761	1.236839	-2.924373
H	2.765267	-0.642580	-3.316178
H	5.635065	1.219891	-0.766052
H	4.858284	0.612180	-3.031465
H	-6.180235	0.135988	0.770778
H	-5.785381	-1.539589	0.394778
H	-5.925185	-0.352642	3.227214
H	-7.133546	-1.397980	2.483709
H	-5.531100	-2.033511	2.850219
H	-0.719692	-2.063350	-4.012797
H	-1.376716	-1.971679	-2.366305
H	-0.297328	-3.304795	-2.811206

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	1.715569
S2	C14	1.782704
S2	O5	1.436939
S2	O6	1.437730
S2	N10	1.666910
F3	C23	1.321424
O4	C18	1.297648
O4	C26	1.439324
O7	C25	1.325958
O7	C28	1.421547
O8	C25	1.207072
N9	C18	1.359446
N9	N11	1.341372
N9	C15	1.379344
N10	C16	1.407323
N10	H29	1.014695
N11	C14	1.306246
N12	C14	1.344112
N12	C15	1.312576
N13	C18	1.292936
N13	C23	1.334496
C15	C20	1.407514
C16	C17	1.404290
C16	C19	1.395693
C17	C25	1.486137
C17	C21	1.390909
C19	C22	1.386061
C20	H30	1.078307
C20	C23	1.359879
C21	H31	1.079783
C21	C24	1.382411
C22	C24	1.382118
C22	H32	1.080967
C24	H33	1.081149
C26	H35	1.091589
C26	C27	1.506797
C26	H34	1.091522
C27	H36	1.088975
C27	H37	1.089496
C27	H38	1.088920
C28	H40	1.089847
C28	H39	1.086332
C28	H41	1.090098

Total SCF energy

	Value	Units
Total Energy	-2187.67263342	Eh
Nuclear Repulsion	3189.09944036	Eh
Electronic Energy	-5376.77207378	Eh
One Electron Energy	-9347.42226342	Eh
Two Electron Energy	3970.65018964	Eh
Potential Energy	-4368.75610546	Eh
Kinetic Energy	2181.08347204	Eh
Virial Ratio	2.00302105
Dispersion correction	-0.024210747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38332	18.74723	-1.63609
y	-12.07239	11.08588	-0.98651
z	-6.93852	4.63560	-2.30292
μ [Debye]			7.60565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67263342	Eh
Final Single Point Energy	-2187.69684417
Nuclear Repulsion	3189.09944036	Eh
Dispersion correction	-0.024210747	Eh

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