cloransulam-methyl_CONF24_gas

Title:	cloransulam-methyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430647
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_CONF24_gas
Cl	1.010307	1.758617	0.332479
S	0.397228	-1.506321	0.572955
F	-5.560546	1.725969	-2.227863
O	-3.901042	1.471122	1.968560
O	0.092187	-2.896498	0.339160
O	0.879937	-1.013770	1.836160
O	5.228398	-2.706543	-1.086907
O	3.129837	-2.783245	-1.819196
N	-2.799348	0.465176	0.289230
N	1.443774	-1.031179	-0.641750
N	-1.788802	-0.000927	1.040028
N	-1.527221	-0.606978	-1.129128
N	-4.748385	1.602102	-0.157972
C	-1.078343	-0.616371	0.133843
C	-2.630339	0.096643	-1.031282
C	2.608089	-0.306782	-0.379391
C	3.881873	-0.846843	-0.640567
C	-3.860988	1.209962	0.696066
C	2.537518	1.000028	0.108494
C	-3.594402	0.521537	-1.963825
C	5.024255	-0.093702	-0.381536
C	3.680018	1.731035	0.378814
C	-4.605453	1.263883	-1.440472
C	4.926974	1.182376	0.137098
C	4.014216	-2.200365	-1.239028
C	-4.990894	2.266479	2.468844
C	-4.782844	3.742091	2.216515
C	5.462961	-3.994486	-1.646798
H	1.571584	-1.778194	-1.321941
H	-3.515474	0.271160	-3.009535
H	5.998306	-0.511817	-0.587559
H	3.585535	2.737633	0.761648
H	5.818390	1.758833	0.340427
H	-5.928100	1.918335	2.032996
H	-5.001192	2.048094	3.534574
H	-5.585914	4.298864	2.699821
H	-3.838783	4.087670	2.635588
H	-4.809294	3.980150	1.154948
H	5.316428	-3.995229	-2.726875
H	4.809211	-4.744912	-1.202988
H	6.498054	-4.231964	-1.418625

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	1.719884
S2	O6	1.439202
S2	N10	1.672282
S2	C14	1.778241
S2	O5	1.442325
F3	C23	1.321253
O4	C26	1.438977
O4	C18	1.299635
O7	C25	1.324234
O7	C28	1.423831
O8	C25	1.207671
N9	N11	1.342443
N9	C18	1.359155
N9	C15	1.381352
N10	H29	1.018345
N10	C16	1.396142
N11	C14	1.305640
N12	C14	1.340401
N12	C15	1.312069
N13	C23	1.334027
N13	C18	1.292528
C15	C20	1.406979
C16	C17	1.407979
C16	C19	1.396698
C17	C21	1.392607
C17	C25	1.485830
C19	C22	1.383022
C20	H30	1.078159
C20	C23	1.359117
C21	C24	1.380876
C21	H31	1.079834
C22	C24	1.383601
C22	H32	1.081077
C24	H33	1.080864
C26	C27	1.511418
C26	H35	1.087924
C26	H34	1.090652
C27	H37	1.089173
C27	H36	1.090185
C27	H38	1.088254
C28	H39	1.089972
C28	H41	1.086221
C28	H40	1.089723

Total SCF energy

	Value	Units
Total Energy	-2187.67387126	Eh
Nuclear Repulsion	3083.01205953	Eh
Electronic Energy	-5270.68593079	Eh
One Electron Energy	-9135.72099029	Eh
Two Electron Energy	3865.03505949	Eh
Potential Energy	-4368.75375895	Eh
Kinetic Energy	2181.07988769	Eh
Virial Ratio	2.00302327
Dispersion correction	-0.020776106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.84696	-8.36384	0.48311
y	1.64700	-0.24845	1.39855
z	5.00183	-5.22379	-0.22196
μ [Debye]			3.80303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67387126	Eh
Final Single Point Energy	-2187.69464737
Nuclear Repulsion	3083.01205953	Eh
Dispersion correction	-0.020776106	Eh

Report data

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