cloransulam-methyl_CONF58_gas

Title:	cloransulam-methyl_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430615
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_CONF58_gas
Cl	4.761858	1.093064	0.298792
S	1.507272	1.486062	1.709349
F	-5.492473	-0.600264	0.911403
O	-2.290164	0.668538	-2.017746
O	1.576356	1.679362	3.130476
O	1.982680	2.435256	0.739191
O	-0.447307	-2.255787	-0.901658
O	0.341226	-1.990926	1.160797
N	-1.834850	0.674005	0.178978
N	2.242905	0.018468	1.385470
N	-0.569560	1.098244	0.054669
N	-1.095599	0.769515	2.235808
N	-3.916920	0.011227	-0.539143
C	-0.196325	1.130728	1.310807
C	-2.149635	0.477119	1.508929
C	2.482471	-0.342824	0.047239
C	1.628200	-1.186556	-0.684379
C	-2.727323	0.434282	-0.817640
C	3.624602	0.158196	-0.580621
C	-3.447260	0.025860	1.816423
C	1.913245	-1.477849	-2.014555
C	3.891654	-0.131298	-1.909205
C	-4.252975	-0.174847	0.739335
C	3.031428	-0.942300	-2.625798
C	0.460885	-1.830515	-0.028096
C	-3.157582	0.396688	-3.131847
C	-3.192512	-1.075455	-3.474294
C	-1.535999	-3.007110	-0.375939
H	1.873900	-0.723301	1.971900
H	-3.757657	-0.142714	2.835220
H	1.259843	-2.129260	-2.575596
H	4.781351	0.272614	-2.371503
H	3.245295	-1.170031	-3.660835
H	-4.156890	0.780289	-2.922991
H	-2.724849	0.977693	-3.943322
H	-3.745899	-1.212325	-4.403368
H	-2.187062	-1.468734	-3.621572
H	-3.694701	-1.656958	-2.702964
H	-2.171741	-3.243515	-1.224388
H	-2.106207	-2.440235	0.360726
H	-1.193669	-3.930210	0.092268

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	1.714846
S2	O6	1.438120
S2	O5	1.435876
S2	C14	1.785312
S2	N10	1.673286
F3	C23	1.321719
O4	C18	1.298552
O4	C26	1.437893
O7	C25	1.329955
O7	C28	1.423417
O8	C25	1.205619
N9	C18	1.359126
N9	C15	1.380805
N9	N11	1.340295
N10	H29	1.015030
N10	C16	1.406693
N11	C14	1.310817
N12	C14	1.339700
N12	C15	1.313332
N13	C18	1.292934
N13	C23	1.334939
C15	C20	1.407842
C16	C17	1.406033
C16	C19	1.396314
C17	C25	1.485939
C17	C21	1.391212
C19	C22	1.385734
C20	H30	1.078291
C20	C23	1.359992
C21	C24	1.382304
C21	H31	1.079832
C22	H32	1.080937
C22	C24	1.382468
C24	H33	1.081158
C26	H35	1.087803
C26	H34	1.090590
C26	C27	1.511852
C27	H37	1.089628
C27	H36	1.090023
C27	H38	1.088710
C28	H40	1.090486
C28	H41	1.090193
C28	H39	1.086242

Total SCF energy

	Value	Units
Total Energy	-2187.66950947	Eh
Nuclear Repulsion	3277.75226846	Eh
Electronic Energy	-5465.42177793	Eh
One Electron Energy	-9524.19678447	Eh
Two Electron Energy	4058.77500655	Eh
Potential Energy	-4368.72886095	Eh
Kinetic Energy	2181.05935148	Eh
Virial Ratio	2.00303071
Dispersion correction	-0.027326649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04996	13.30417	-1.74579
y	-16.32053	14.37134	-1.94919
z	-22.45650	19.65584	-2.80066
μ [Debye]			9.74237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66950947	Eh
Final Single Point Energy	-2187.69683612
Nuclear Repulsion	3277.75226846	Eh
Dispersion correction	-0.027326649	Eh

Report data

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