cloransulam-methyl_CONF8_gas

Title:	cloransulam-methyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430603
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_CONF8_gas
Cl	4.695269	0.851427	0.750695
S	1.342628	0.552021	2.197348
F	-3.891697	1.964882	-2.728655
O	-3.622287	-0.988656	0.681838
O	0.986711	-0.135693	3.411849
O	2.064587	1.791859	2.158490
O	0.474533	-2.468107	0.049509
O	-0.720410	-1.386222	-1.495807
N	-1.963627	0.494094	0.378361
N	2.156694	-0.583320	1.271829
N	-1.178219	0.028075	1.360149
N	-0.171101	1.741638	0.269226
N	-3.770087	0.516381	-1.042506
C	-0.137462	0.816604	1.235663
C	-1.341892	1.526196	-0.289651
C	2.403299	-0.310821	-0.090035
C	1.523466	-0.710552	-1.108365
C	-3.161866	0.000463	-0.027961
C	3.539647	0.419657	-0.438942
C	-2.002801	2.101240	-1.387140
C	1.760838	-0.333765	-2.424085
C	3.775846	0.777945	-1.757919
C	-3.195767	1.527311	-1.695168
C	2.881614	0.409501	-2.745765
C	0.299483	-1.529792	-0.873938
C	-4.856262	-1.604091	0.269294
C	-4.645014	-2.580083	-0.864640
C	-0.649907	-3.284287	0.375171
H	1.816668	-1.516579	1.468247
H	-1.563097	2.910957	-1.946620
H	1.061609	-0.627628	-3.194421
H	4.663234	1.344640	-2.002100
H	3.065697	0.696855	-3.771723
H	-5.208319	-2.109955	1.165990
H	-5.578154	-0.832698	-0.000186
H	-5.593562	-3.064800	-1.096691
H	-4.295389	-2.082781	-1.767192
H	-3.931536	-3.357181	-0.593688
H	-1.026686	-3.806096	-0.503844
H	-1.446274	-2.689875	0.819183
H	-0.289665	-4.007240	1.100896

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	1.713804
S2	O6	1.435247
S2	C14	1.784799
S2	O5	1.440361
S2	N10	1.675795
F3	C23	1.320561
O4	C26	1.439322
O4	C18	1.301598
O7	C28	1.427085
O7	C25	1.328093
O8	C25	1.203127
N9	C15	1.377690
N9	C18	1.358141
N9	N11	1.340876
N10	H29	1.012507
N10	C16	1.410583
N11	C14	1.311659
N12	C14	1.338215
N12	C15	1.315108
N13	C18	1.290506
N13	C23	1.333338
C15	C20	1.404264
C16	C17	1.403883
C16	C19	1.395214
C17	C21	1.389040
C17	C25	1.491390
C19	C22	1.387033
C20	H30	1.077961
C20	C23	1.359207
C21	C24	1.382773
C21	H31	1.081062
C22	C24	1.382477
C22	H32	1.080845
C24	H33	1.081226
C26	H35	1.090319
C26	H34	1.088075
C26	C27	1.510957
C27	H37	1.088185
C27	H36	1.090203
C27	H38	1.089196
C28	H41	1.085869
C28	H39	1.089456
C28	H40	1.088427

Total SCF energy

	Value	Units
Total Energy	-2187.66995191	Eh
Nuclear Repulsion	3297.04086080	Eh
Electronic Energy	-5484.71081270	Eh
One Electron Energy	-9563.02148578	Eh
Two Electron Energy	4078.31067308	Eh
Potential Energy	-4368.75048535	Eh
Kinetic Energy	2181.08053345	Eh
Virial Ratio	2.00302117
Dispersion correction	-0.028036373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.71798	18.17391	-1.54407
y	-21.26126	19.60705	-1.65421
z	-8.16757	6.36728	-1.80028
μ [Debye]			7.34997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66995191	Eh
Final Single Point Energy	-2187.69798828
Nuclear Repulsion	3297.0408608	Eh
Dispersion correction	-0.028036373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License