cloransulam-methyl_CONF1_gas

Title:	cloransulam-methyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430688
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_CONF1_gas
Cl	4.782621	2.121831	0.354662
S	1.030964	0.506295	1.496630
F	-5.203127	2.343153	-1.889010
O	-3.962460	-1.294312	0.495362
O	1.234817	-0.892064	1.781654
O	1.090164	1.530631	2.509190
O	1.259505	-2.914685	-0.645482
O	0.484907	-0.923222	-1.294740
N	-2.487181	0.368553	0.177442
N	2.076489	0.947720	0.279776
N	-1.483419	-0.202476	0.860762
N	-0.846625	1.805963	0.022856
N	-4.600022	0.548294	-0.714193
C	-0.551376	0.699526	0.715831
C	-2.091365	1.588746	-0.333265
C	3.065850	0.113180	-0.244079
C	2.789178	-1.156955	-0.762340
C	-3.735328	-0.125885	-0.030019
C	4.391287	0.555913	-0.267324
C	-3.028242	2.325293	-1.080439
C	3.824421	-1.961122	-1.222670
C	5.410444	-0.227170	-0.778496
C	-4.244304	1.733190	-1.214500
C	5.127444	-1.497784	-1.245107
C	1.383559	-1.625624	-0.916825
C	-5.274714	-1.868225	0.350772
C	-6.259089	-1.292310	1.342710
C	-0.057745	-3.450479	-0.703023
H	2.292788	1.935945	0.305070
H	-2.781976	3.285663	-1.503893
H	3.602249	-2.951316	-1.594360
H	6.421442	0.155385	-0.788480
H	5.923184	-2.122489	-1.625562
H	-5.621509	-1.737042	-0.674755
H	-5.114205	-2.929343	0.530314
H	-6.461211	-0.240589	1.148779
H	-7.202951	-1.831325	1.258778
H	-5.902593	-1.402697	2.366111
H	-0.462904	-3.414472	-1.714807
H	-0.726389	-2.913591	-0.030134
H	0.029972	-4.485147	-0.383521

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	1.729771
S2	O5	1.441597
S2	N10	1.663945
S2	O6	1.441543
S2	C14	1.775045
F3	C23	1.321499
O4	C18	1.301090
O4	C26	1.439546
O7	C25	1.323138
O7	C28	1.423212
O8	C25	1.201567
N9	C18	1.358448
N9	C15	1.380711
N9	N11	1.341841
N10	H29	1.011936
N10	C16	1.396322
N11	C14	1.305112
N12	C14	1.338503
N12	C15	1.312777
N13	C18	1.292404
N13	C23	1.334474
C15	C20	1.406595
C16	C19	1.397618
C16	C17	1.399423
C17	C25	1.489725
C17	C21	1.389358
C19	C22	1.383184
C20	H30	1.078087
C20	C23	1.359178
C21	C24	1.383132
C21	H31	1.080740
C22	H32	1.081002
C22	C24	1.382850
C24	H33	1.080835
C26	H35	1.088104
C26	H34	1.090496
C26	C27	1.511494
C27	H38	1.089323
C27	H36	1.088384
C27	H37	1.090164
C28	H39	1.090485
C28	H41	1.086422
C28	H40	1.090006

Total SCF energy

	Value	Units
Total Energy	-2187.67161967	Eh
Nuclear Repulsion	3137.34552745	Eh
Electronic Energy	-5325.01714712	Eh
One Electron Energy	-9244.20860873	Eh
Two Electron Energy	3919.19146161	Eh
Potential Energy	-4368.73309308	Eh
Kinetic Energy	2181.06147341	Eh
Virial Ratio	2.00303070
Dispersion correction	-0.022724900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.57769	15.57645	-1.00124
y	-23.03285	21.76118	-1.27167
z	-1.25144	0.07708	-1.17436
μ [Debye]			5.08281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67161967	Eh
Final Single Point Energy	-2187.69434457
Nuclear Repulsion	3137.34552745	Eh
Dispersion correction	-0.022724900	Eh

Report data

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