cloransulam-methyl_CONF75_gas

Title:	cloransulam-methyl_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430605
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_CONF75_gas
Cl	4.679903	0.592334	1.781046
S	1.136150	0.737784	1.930942
F	-4.101792	0.841114	-3.210505
O	-4.065720	-0.510105	1.098141
O	0.697806	0.361498	3.246508
O	1.874736	1.935178	1.634197
O	0.537288	-1.473294	-2.490831
O	0.403501	-2.056627	-0.349129
N	-2.202287	0.385310	0.215513
N	2.000602	-0.554230	1.326113
N	-1.447553	0.259871	1.316346
N	-0.254254	1.179026	-0.379043
N	-4.090674	0.179628	-1.084249
C	-0.311775	0.748113	0.892088
C	-1.471379	0.944857	-0.812633
C	2.761124	-0.401540	0.152976
C	2.304603	-0.818763	-1.107939
C	-3.500268	0.013285	0.053853
C	4.032268	0.166780	0.250995
C	-2.111942	1.135863	-2.051341
C	3.107256	-0.639147	-2.229997
C	4.817528	0.351530	-0.875675
C	-3.407433	0.725179	-2.092264
C	4.351927	-0.048479	-2.114369
C	0.992498	-1.503647	-1.245935
C	-5.437655	-0.931442	0.980547
C	-5.828259	-1.571451	2.287949
C	-0.658184	-2.193747	-2.758715
H	1.475508	-1.420381	1.386289
H	-1.594222	1.572370	-2.890449
H	2.759336	-0.962017	-3.199826
H	5.797344	0.796143	-0.772155
H	4.969769	0.090330	-2.990589
H	-6.058785	-0.062890	0.753574
H	-5.528979	-1.629580	0.146750
H	-5.211184	-2.441181	2.508236
H	-5.747267	-0.871520	3.118140
H	-6.864865	-1.901188	2.225951
H	-1.496978	-1.815616	-2.174491
H	-0.540071	-3.257521	-2.551223
H	-0.862913	-2.048112	-3.815443

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	1.715104
S2	C14	1.782081
S2	O6	1.437818
S2	O5	1.436820
S2	N10	1.668051
F3	C23	1.321377
O4	C26	1.439986
O4	C18	1.297771
O7	C25	1.325860
O7	C28	1.421256
O8	C25	1.207048
N9	C15	1.380001
N9	C18	1.359886
N9	N11	1.340594
N10	C16	1.406399
N10	H29	1.014674
N11	C14	1.307045
N12	C14	1.343417
N12	C15	1.313099
N13	C18	1.292875
N13	C23	1.334368
C15	C20	1.407552
C16	C17	1.404419
C16	C19	1.395852
C17	C25	1.486516
C17	C21	1.391233
C19	C22	1.385695
C20	H30	1.078274
C20	C23	1.359644
C21	H31	1.079751
C21	C24	1.382557
C22	H32	1.080942
C22	C24	1.382445
C24	H33	1.081091
C26	H34	1.091651
C26	H35	1.091308
C26	C27	1.507144
C27	H37	1.088889
C27	H38	1.089551
C27	H36	1.088916
C28	H40	1.090238
C28	H39	1.089897
C28	H41	1.086185

Total SCF energy

	Value	Units
Total Energy	-2187.67229471	Eh
Nuclear Repulsion	3200.35961383	Eh
Electronic Energy	-5388.03190854	Eh
One Electron Energy	-9369.88320175	Eh
Two Electron Energy	3981.85129321	Eh
Potential Energy	-4368.75074199	Eh
Kinetic Energy	2181.07844728	Eh
Virial Ratio	2.00302321
Dispersion correction	-0.024607611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48144	18.88951	-1.59193
y	-14.48503	13.17535	-1.30968
z	-7.10035	4.80077	-2.29958
μ [Debye]			7.84983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67229471	Eh
Final Single Point Energy	-2187.69690232
Nuclear Repulsion	3200.35961383	Eh
Dispersion correction	-0.024607611	Eh

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