cloransulam-methyl_CONF71_gas

Title:	cloransulam-methyl_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430608
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_CONF71_gas
Cl	4.616998	0.740613	1.700186
S	1.065912	0.750550	1.933343
F	-4.106058	0.689962	-3.270359
O	-4.128139	-0.497726	1.090065
O	0.631945	0.332736	3.237883
O	1.773283	1.972297	1.662963
O	0.457819	-1.495066	-2.476348
O	0.396026	-2.064650	-0.328573
N	-2.257792	0.364806	0.197527
N	1.968155	-0.503918	1.307629
N	-1.514512	0.265268	1.308989
N	-0.306273	1.150247	-0.393654
N	-4.127836	0.107438	-1.119714
C	-0.375367	0.745702	0.886013
C	-1.517192	0.900369	-0.835519
C	2.692870	-0.315884	0.116680
C	2.220487	-0.743966	-1.134954
C	-3.552795	-0.014928	0.031922
C	3.939462	0.308127	0.184968
C	-2.141530	1.048382	-2.088199
C	2.978499	-0.511235	-2.277724
C	4.679564	0.545690	-0.962494
C	-3.431657	0.622200	-2.135733
C	4.194879	0.140640	-2.191981
C	0.939798	-1.491314	-1.240720
C	-5.497308	-0.927774	0.981485
C	-5.915645	-1.440519	2.335610
C	-0.711569	-2.268885	-2.708858
H	1.480406	-1.390586	1.379474
H	-1.614713	1.460761	-2.933802
H	2.617525	-0.839726	-3.240808
H	5.639037	1.037202	-0.882480
H	4.776077	0.323369	-3.085120
H	-6.113071	-0.085749	0.659941
H	-5.570012	-1.702278	0.215695
H	-5.850897	-0.663035	3.095558
H	-6.951082	-1.776055	2.285372
H	-5.303338	-2.283572	2.652124
H	-0.533446	-3.327963	-2.521529
H	-0.963781	-2.120357	-3.754613
H	-1.544234	-1.940996	-2.086904

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	1.715221
S2	C14	1.781631
S2	O6	1.437409
S2	O5	1.436914
S2	N10	1.667108
F3	C23	1.321660
O4	C26	1.439220
O4	C18	1.297606
O7	C25	1.326309
O7	C28	1.421381
O8	C25	1.206820
N9	C15	1.379311
N9	C18	1.359653
N9	N11	1.340791
N10	C16	1.406744
N10	H29	1.014515
N11	C14	1.306666
N12	C14	1.343867
N12	C15	1.313015
N13	C18	1.293024
N13	C23	1.334893
C15	C20	1.407449
C16	C19	1.395724
C16	C17	1.404631
C17	C25	1.486566
C17	C21	1.390924
C19	C22	1.385950
C20	H30	1.078256
C20	C23	1.359529
C21	H31	1.079694
C21	C24	1.382705
C22	H32	1.081006
C22	C24	1.382253
C24	H33	1.081147
C26	H34	1.091586
C26	H35	1.091594
C26	C27	1.507172
C27	H36	1.089126
C27	H37	1.089605
C27	H38	1.088963
C28	H39	1.090168
C28	H41	1.089802
C28	H40	1.085944

Total SCF energy

	Value	Units
Total Energy	-2187.67217481	Eh
Nuclear Repulsion	3205.90802091	Eh
Electronic Energy	-5393.58019572	Eh
One Electron Energy	-9380.97564911	Eh
Two Electron Energy	3987.39545340	Eh
Potential Energy	-4368.75823581	Eh
Kinetic Energy	2181.08606101	Eh
Virial Ratio	2.00301965
Dispersion correction	-0.024771159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.71604	19.10145	-1.61459
y	-14.17071	12.90479	-1.26592
z	-6.69380	4.39587	-2.29793
μ [Debye]			7.83020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67217481	Eh
Final Single Point Energy	-2187.69694597
Nuclear Repulsion	3205.90802091	Eh
Dispersion correction	-0.024771159	Eh

Report data

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