cloransulam-methyl_CONF309_gas

Title:	cloransulam-methyl_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430635
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_CONF309_gas
Cl	0.700389	1.935221	1.538415
S	1.313223	0.279289	-2.019544
F	-4.760510	3.396500	0.630997
O	-2.995442	-0.753321	0.979483
O	1.770738	1.224160	-2.999341
O	1.265684	-1.145750	-2.225118
O	2.925811	-3.370369	-0.765074
O	4.181863	-1.540167	-1.045046
N	-2.009523	0.754582	-0.351989
N	2.208264	0.558521	-0.642565
N	-0.996303	-0.039697	-0.717560
N	-0.776411	2.020944	-1.640055
N	-3.912746	1.341979	0.800187
C	-0.306749	0.776534	-1.474647
C	-1.873359	2.005720	-0.916209
C	1.988779	-0.211983	0.509575
C	2.429074	-1.535995	0.573931
C	-3.022262	0.454758	0.503121
C	1.292741	0.310866	1.600569
C	-2.849296	2.971615	-0.610377
C	2.147989	-2.303975	1.696691
C	1.054537	-0.440274	2.737099
C	-3.813579	2.556754	0.253849
C	1.479184	-1.755991	2.777536
C	3.274736	-2.113996	-0.516805
C	-4.004942	-1.140911	1.925655
C	-3.646801	-2.520632	2.417446
C	3.632211	-4.027257	-1.809295
H	2.428088	1.537961	-0.510390
H	-2.806654	3.966929	-1.022498
H	2.475448	-3.333062	1.736012
H	0.527828	-0.000075	3.572265
H	1.287291	-2.354970	3.657176
H	-4.033840	-0.417220	2.742296
H	-4.980520	-1.125710	1.435630
H	-4.397797	-2.852496	3.133715
H	-3.616862	-3.242477	1.602595
H	-2.678510	-2.525729	2.916176
H	3.215268	-5.028871	-1.867454
H	4.700813	-4.086723	-1.601144
H	3.485464	-3.515795	-2.760362

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	1.730108
S2	O5	1.436003
S2	O6	1.440575
S2	N10	1.665875
S2	C14	1.780021
F3	C23	1.320641
O4	C18	1.298882
O4	C26	1.436857
O7	C25	1.327350
O7	C28	1.421584
O8	C25	1.196327
N9	C18	1.358951
N9	C15	1.379214
N9	N11	1.338333
N10	H29	1.012470
N10	C16	1.403309
N11	C14	1.309541
N12	C14	1.340335
N12	C15	1.314336
N13	C18	1.291654
N13	C23	1.335664
C15	C20	1.406748
C16	C17	1.396785
C16	C19	1.395746
C17	C25	1.496307
C17	C21	1.389026
C19	C22	1.382987
C20	C23	1.359720
C20	H30	1.078106
C21	H31	1.080646
C21	C24	1.384129
C22	C24	1.383138
C22	H32	1.081064
C24	H33	1.081372
C26	C27	1.507897
C26	H35	1.091837
C26	H34	1.091543
C27	H38	1.089195
C27	H36	1.089573
C27	H37	1.089008
C28	H41	1.089797
C28	H40	1.090309
C28	H39	1.086487

Total SCF energy

	Value	Units
Total Energy	-2187.66867934	Eh
Nuclear Repulsion	3231.61495380	Eh
Electronic Energy	-5419.28363314	Eh
One Electron Energy	-9432.25987708	Eh
Two Electron Energy	4012.97624394	Eh
Potential Energy	-4368.74913503	Eh
Kinetic Energy	2181.08045569	Eh
Virial Ratio	2.00302062
Dispersion correction	-0.024482345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21733	-1.45042	-1.66775
y	-27.61697	26.48037	-1.13660
z	9.57023	-7.12536	2.44487
μ [Debye]			8.05819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66867934	Eh
Final Single Point Energy	-2187.69316168
Nuclear Repulsion	3231.6149538	Eh
Dispersion correction	-0.024482345	Eh

Report data

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