cloransulam-methyl_CONF74_gas

Title:	cloransulam-methyl_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430606
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_CONF74_gas
Cl	4.676736	1.148868	1.397873
S	1.145118	1.180177	1.768294
F	-4.023189	-3.173269	-1.078485
O	-4.006167	1.178172	0.152684
O	1.928246	0.286718	2.577371
O	0.702317	2.477300	2.200442
O	0.409556	-1.240182	-2.589494
O	0.254441	0.832837	-1.800315
N	-2.169184	-0.066194	0.489954
N	1.951189	1.401251	0.319570
N	-1.427794	0.919500	1.014522
N	-0.237242	-1.007015	0.891868
N	-4.026484	-1.026453	-0.474252
C	-0.301154	0.291893	1.227663
C	-1.440252	-1.235271	0.417462
C	2.683057	0.338661	-0.241491
C	2.185724	-0.478888	-1.271604
C	-3.448766	0.011846	0.036817
C	3.974391	0.102714	0.234280
C	-2.066876	-2.371256	-0.126475
C	2.966666	-1.519090	-1.766843
C	4.736178	-0.944057	-0.259258
C	-3.346535	-2.173533	-0.540698
C	4.227945	-1.757629	-1.254350
C	0.858576	-0.208687	-1.885462
C	-5.353678	1.339706	-0.325840
C	-5.728039	2.787149	-0.131878
C	-0.786744	-1.046213	-3.331610
H	1.387490	1.925802	-0.341723
H	-1.552318	-3.315740	-0.201508
H	2.588003	-2.147049	-2.559173
H	5.730960	-1.106659	0.131000
H	4.825684	-2.570894	-1.641817
H	-5.399627	1.048731	-1.376858
H	-6.013798	0.672413	0.231507
H	-6.746961	2.942675	-0.484924
H	-5.688447	3.074896	0.917607
H	-5.072011	3.448870	-0.695578
H	-0.672191	-0.258033	-4.076000
H	-1.628898	-0.796761	-2.686821
H	-0.984883	-1.991207	-3.829360

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	1.715131
S2	C14	1.781301
S2	O5	1.437416
S2	O6	1.437133
S2	N10	1.672551
F3	C23	1.321570
O4	C18	1.297859
O4	C26	1.439050
O7	C25	1.327125
O7	C28	1.421089
O8	C25	1.207063
N9	C18	1.359689
N9	C15	1.379615
N9	N11	1.340307
N10	C16	1.406953
N10	H29	1.014997
N11	C14	1.307149
N12	C14	1.343133
N12	C15	1.313162
N13	C18	1.293451
N13	C23	1.335117
C15	C20	1.406765
C16	C19	1.396271
C16	C17	1.406008
C17	C25	1.486994
C17	C21	1.391816
C19	C22	1.385507
C20	H30	1.078170
C20	C23	1.359486
C21	H31	1.079586
C21	C24	1.382163
C22	H32	1.080894
C22	C24	1.382175
C24	H33	1.081121
C26	C27	1.507600
C26	H34	1.091520
C26	H35	1.091638
C27	H37	1.088937
C27	H36	1.089510
C27	H38	1.089039
C28	H39	1.090168
C28	H40	1.089588
C28	H41	1.086291

Total SCF energy

	Value	Units
Total Energy	-2187.67150754	Eh
Nuclear Repulsion	3213.23195946	Eh
Electronic Energy	-5400.90346700	Eh
One Electron Energy	-9395.58389036	Eh
Two Electron Energy	3994.68042336	Eh
Potential Energy	-4368.73761146	Eh
Kinetic Energy	2181.06610392	Eh
Virial Ratio	2.00302852
Dispersion correction	-0.024987895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.72131	19.10113	-1.62018
y	2.37002	-3.53188	-1.16185
z	-16.45554	14.01454	-2.44100
μ [Debye]			8.01104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67150754	Eh
Final Single Point Energy	-2187.69649543
Nuclear Repulsion	3213.23195946	Eh
Dispersion correction	-0.024987895	Eh

Report data

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