cloransulam-methyl_CONF174_gas

Title:	cloransulam-methyl_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430670
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_CONF174_gas
Cl	0.003322	-1.040360	-2.211551
S	0.857306	-0.855380	1.668837
F	-3.969649	3.630836	-1.554430
O	-4.391937	-0.405765	0.437808
O	0.319180	-1.961898	2.412901
O	1.797366	0.095937	2.201653
O	4.029938	-1.628142	1.380954
O	5.056933	0.350681	1.273895
N	-2.373208	0.572724	0.357462
N	1.515694	-1.508921	0.289994
N	-1.719832	-0.402188	1.006784
N	-0.306190	1.279593	0.442224
N	-4.183493	1.639333	-0.580075
C	-0.506930	0.087242	1.021170
C	-1.508379	1.592589	0.015888
C	2.188119	-0.709035	-0.646482
C	3.456383	-0.179247	-0.386126
C	-3.697155	0.620688	0.048993
C	1.584517	-0.418854	-1.872402
C	-2.033917	2.703603	-0.668793
C	4.056951	0.648069	-1.328711
C	2.210750	0.358362	-2.827948
C	-3.368592	2.640219	-0.919417
C	3.450869	0.902917	-2.544954
C	4.251160	-0.435012	0.857699
C	-5.799111	-0.436660	0.135022
C	-6.061883	-0.879944	-1.285363
C	4.674402	-1.910256	2.615924
H	0.954173	-2.265419	-0.081076
H	-1.408466	3.532266	-0.959483
H	5.021524	1.079469	-1.101869
H	1.720819	0.549694	-3.772262
H	3.942085	1.528933	-3.276688
H	-6.202023	-1.150127	0.850606
H	-6.237840	0.541781	0.333385
H	-5.611848	-1.850803	-1.488524
H	-7.137734	-0.974896	-1.433289
H	-5.691906	-0.157485	-2.010535
H	4.342025	-2.903978	2.902774
H	4.382293	-1.193760	3.383429
H	5.759914	-1.901456	2.516043

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	1.732475
S2	O5	1.437913
S2	N10	1.661866
S2	O6	1.439656
S2	C14	1.780210
F3	C23	1.321300
O4	C26	1.439713
O4	C18	1.299040
O7	C25	1.321474
O7	C28	1.421293
O8	C25	1.199918
N9	C15	1.380118
N9	C18	1.360253
N9	N11	1.341258
N10	C16	1.403196
N10	H29	1.012565
N11	C14	1.308006
N12	C15	1.313388
N12	C14	1.340588
N13	C18	1.292242
N13	C23	1.334537
C15	C20	1.406887
C16	C19	1.396932
C16	C17	1.398912
C17	C21	1.390540
C17	C25	1.498061
C19	C22	1.381774
C20	H30	1.078134
C20	C23	1.359481
C21	H31	1.080724
C21	C24	1.382581
C22	C24	1.383662
C22	H32	1.080911
C24	H33	1.081029
C26	H35	1.090494
C26	H34	1.087857
C26	C27	1.510974
C27	H38	1.088441
C27	H37	1.090116
C27	H36	1.089208
C28	H41	1.090133
C28	H40	1.089843
C28	H39	1.086389

Total SCF energy

	Value	Units
Total Energy	-2187.67066606	Eh
Nuclear Repulsion	3175.42409610	Eh
Electronic Energy	-5363.09476216	Eh
One Electron Energy	-9319.99174762	Eh
Two Electron Energy	3956.89698546	Eh
Potential Energy	-4368.74402996	Eh
Kinetic Energy	2181.07336390	Eh
Virial Ratio	2.00302480
Dispersion correction	-0.023690280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86014	0.07926	-1.78088
y	-7.29582	7.02749	-0.26833
z	0.77702	-2.56741	-1.79039
μ [Debye]			6.45490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67066606	Eh
Final Single Point Energy	-2187.69435634
Nuclear Repulsion	3175.4240961	Eh
Dispersion correction	-0.023690280	Eh

Report data

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