cloransulam-methyl_CONF246_gas

Title:	cloransulam-methyl_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430645
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_CONF246_gas
Cl	0.291705	0.792681	2.398039
S	1.528385	1.298245	-1.330460
F	-5.174575	2.495659	1.364457
O	-2.990613	-1.226776	0.016381
O	2.022177	2.628760	-1.556346
O	1.661869	0.216352	-2.271819
O	4.226821	-0.627801	-1.067271
O	3.476652	-2.576991	-1.854680
N	-2.018537	0.775648	-0.245437
N	2.188256	0.792270	0.115508
N	-0.880927	0.301546	-0.766146
N	-0.774822	2.554001	-0.518961
N	-4.117074	0.654223	0.689623
C	-0.193474	1.408212	-0.897822
C	-1.952227	2.145155	-0.100553
C	1.885035	-0.483327	0.617379
C	2.418556	-1.643110	0.045095
C	-3.095675	0.058067	0.170700
C	1.000997	-0.620420	1.690933
C	-3.067346	2.801997	0.449437
C	2.027497	-2.886855	0.527622
C	0.658134	-1.858007	2.201689
C	-4.088960	1.983161	0.815921
C	1.168607	-2.997230	1.605168
C	3.407953	-1.663783	-1.079365
C	-4.072688	-2.060963	0.463651
C	-3.621553	-3.492403	0.320388
C	5.129391	-0.517883	-2.159036
H	2.241236	1.542713	0.793790
H	-3.083863	3.872127	0.579153
H	2.420838	-3.775204	0.054204
H	-0.016094	-1.924469	3.044199
H	0.894621	-3.972163	1.984066
H	-4.315433	-1.816204	1.499085
H	-4.957198	-1.852466	-0.141526
H	-3.374571	-3.734586	-0.712057
H	-2.749549	-3.698916	0.939558
H	-4.425967	-4.154711	0.638774
H	4.593778	-0.464111	-3.106646
H	5.826710	-1.355182	-2.191532
H	5.676547	0.406727	-1.998497

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	1.732036
S2	O5	1.437054
S2	N10	1.668012
S2	O6	1.440301
S2	C14	1.778782
F3	C23	1.319889
O4	C26	1.437639
O4	C18	1.298335
O7	C25	1.320587
O7	C28	1.420797
O8	C25	1.199909
N9	N11	1.337934
N9	C15	1.378745
N9	C18	1.359529
N10	H29	1.012935
N10	C16	1.403911
N11	C14	1.309443
N12	C14	1.339527
N12	C15	1.314725
N13	C23	1.335222
N13	C18	1.291487
C15	C20	1.406208
C16	C19	1.397439
C16	C17	1.399018
C17	C25	1.497913
C17	C21	1.390202
C19	C22	1.382045
C20	C23	1.359595
C20	H30	1.078090
C21	H31	1.080743
C21	C24	1.382382
C22	C24	1.383564
C22	H32	1.081121
C24	H33	1.081261
C26	H34	1.091309
C26	H35	1.091819
C26	C27	1.507670
C27	H36	1.088850
C27	H37	1.089225
C27	H38	1.089543
C28	H41	1.086304
C28	H39	1.089834
C28	H40	1.090128

Total SCF energy

	Value	Units
Total Energy	-2187.66946426	Eh
Nuclear Repulsion	3241.64026635	Eh
Electronic Energy	-5429.30973061	Eh
One Electron Energy	-9452.11573484	Eh
Two Electron Energy	4022.80600423	Eh
Potential Energy	-4368.76435023	Eh
Kinetic Energy	2181.09488597	Eh
Virial Ratio	2.00301435
Dispersion correction	-0.024894496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.56766	-4.98010	-1.41244
y	-23.59457	22.44091	-1.15366
z	-3.43444	5.18414	1.74970
μ [Debye]			6.42396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66946426	Eh
Final Single Point Energy	-2187.69435876
Nuclear Repulsion	3241.64026635	Eh
Dispersion correction	-0.024894496	Eh

Report data

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