cloransulam-methyl_CONF229_gas

Title:	cloransulam-methyl_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430650
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_CONF229_gas
Cl	0.968686	2.031609	1.160206
S	0.522381	-1.906537	1.040997
F	-3.613315	3.039063	-2.432617
O	-3.782274	1.281817	1.731786
O	0.938015	-2.788695	-0.016852
O	0.079601	-2.363105	2.330792
O	3.800108	-2.586754	0.709449
O	3.961690	-2.815303	-1.506146
N	-2.239724	0.532737	0.285216
N	1.757845	-0.824716	1.329579
N	-1.666254	-0.333882	1.132248
N	-0.628558	-0.369078	-0.885151
N	-3.708621	2.173512	-0.380881
C	-0.724337	-0.828482	0.370865
C	-1.601557	0.511646	-0.938128
C	2.355980	-0.120434	0.270605
C	3.222647	-0.743889	-0.632286
C	-3.285541	1.365459	0.534574
C	2.066337	1.233963	0.082329
C	-2.065802	1.381167	-1.941214
C	3.729341	-0.021071	-1.706670
C	2.617744	1.961928	-0.954413
C	-3.108184	2.172237	-1.572778
C	3.445117	1.322865	-1.860805
C	3.672991	-2.168758	-0.537502
C	-4.912992	2.106978	2.067000
C	-6.208605	1.534962	1.540010
C	4.145389	-3.953821	0.886866
H	1.599765	-0.297212	2.179930
H	-1.609131	1.407828	-2.917516
H	4.368787	-0.525476	-2.417146
H	2.380863	3.011373	-1.060393
H	3.865646	1.876932	-2.688517
H	-4.905431	2.124438	3.154803
H	-4.747825	3.120944	1.700743
H	-7.038407	2.135057	1.914129
H	-6.249571	1.556406	0.452558
H	-6.358196	0.511274	1.881422
H	4.167295	-4.116956	1.960729
H	5.123525	-4.180972	0.462441
H	3.400773	-4.608153	0.434021

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	1.732887
S2	N10	1.667329
S2	O5	1.438749
S2	O6	1.438082
S2	C14	1.779209
F3	C23	1.321313
O4	C18	1.298867
O4	C26	1.439369
O7	C28	1.421115
O7	C25	1.321274
O8	C25	1.199849
N9	C18	1.359904
N9	C15	1.379954
N9	N11	1.340656
N10	H29	1.013088
N10	C16	1.405420
N11	C14	1.308259
N12	C15	1.313472
N12	C14	1.340821
N13	C23	1.334595
N13	C18	1.292286
C15	C20	1.406333
C16	C19	1.397760
C16	C17	1.398220
C17	C25	1.497346
C17	C21	1.390506
C19	C22	1.381599
C20	H30	1.078158
C20	C23	1.359447
C21	H31	1.080783
C21	C24	1.382282
C22	H32	1.081055
C22	C24	1.383652
C24	H33	1.081176
C26	C27	1.511137
C26	H34	1.087969
C26	H35	1.090666
C27	H36	1.090252
C27	H37	1.088435
C27	H38	1.089439
C28	H40	1.090176
C28	H39	1.086404
C28	H41	1.089804

Total SCF energy

	Value	Units
Total Energy	-2187.66970882	Eh
Nuclear Repulsion	3196.60054718	Eh
Electronic Energy	-5384.27025600	Eh
One Electron Energy	-9362.27522977	Eh
Two Electron Energy	3978.00497377	Eh
Potential Energy	-4368.74471822	Eh
Kinetic Energy	2181.07500940	Eh
Virial Ratio	2.00302360
Dispersion correction	-0.024317723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.69326	2.69388	-0.99937
y	-3.91231	6.15268	2.24038
z	4.22559	-3.83117	0.39442
μ [Debye]			6.31554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66970882	Eh
Final Single Point Energy	-2187.69402654
Nuclear Repulsion	3196.60054718	Eh
Dispersion correction	-0.024317723	Eh

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