diclosulam_CONF1_gas

Title:	diclosulam_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430495
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF1_gas
Cl	-0.877826	1.820930	0.936881
Cl	-4.951148	-1.068088	-1.064397
S	-1.112859	-1.413400	-0.425545
F	5.248985	1.710496	-2.312780
O	3.862476	-0.430177	1.423114
O	-1.319680	-1.650741	0.977675
O	-1.205231	-2.440230	-1.433810
N	2.435843	-0.170466	-0.289716
N	-2.119277	-0.165791	-0.898649
N	1.398660	-0.783861	0.300688
N	0.834087	-0.064204	-1.774325
N	4.578225	0.649061	-0.471461
C	0.492286	-0.679386	-0.632890
C	2.084048	0.268779	-1.550796
C	3.679883	0.029706	0.221830
C	-2.994768	0.431813	0.017616
C	3.058716	0.945473	-2.307106
C	-2.541027	1.387893	0.925286
C	-4.355346	0.122014	0.030038
C	4.262325	1.088378	-1.691469
C	5.160028	-0.283858	2.028834
C	-3.404534	2.005058	1.813787
C	-5.236014	0.750166	0.892998
C	-4.751353	1.686155	1.790032
C	6.126785	-1.344867	1.556028
H	-2.477223	-0.307403	-1.834749
H	2.847493	1.313516	-3.298194
H	5.543906	0.718427	1.836057
H	4.960653	-0.381282	3.093949
H	-3.022438	2.736351	2.511330
H	-6.285404	0.493485	0.871675
H	-5.430136	2.173638	2.476017
H	7.059650	-1.247201	2.111552
H	5.736019	-2.345878	1.734695
H	6.360148	-1.238495	0.498148

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	C18	1.718689
Cl2	C19	1.723111
S3	C13	1.777149
S3	O6	1.438100
S3	N9	1.671297
S3	O7	1.442051
F4	C20	1.321573
O5	C21	1.439426
O5	C15	1.299198
N8	C14	1.380948
N8	C15	1.359920
N8	N10	1.341857
N9	C16	1.401127
N9	H26	1.012157
N10	C13	1.305372
N11	C14	1.312724
N11	C13	1.340951
N12	C15	1.292777
N12	C20	1.334620
C14	C17	1.407088
C16	C18	1.394215
C16	C19	1.395458
C17	C20	1.359450
C17	H27	1.078112
C18	C22	1.384186
C19	C23	1.383781
C21	H29	1.087985
C21	C25	1.511259
C21	H28	1.090459
C22	C24	1.384263
C22	H30	1.080441
C23	C24	1.384067
C23	H31	1.080537
C24	H32	1.081185
C25	H34	1.089331
C25	H35	1.088523
C25	H33	1.090130

Total SCF energy

	Value	Units
Total Energy	-2419.37649314	Eh
Nuclear Repulsion	2768.00916225	Eh
Electronic Energy	-5187.38565539	Eh
One Electron Energy	-8831.29679410	Eh
Two Electron Energy	3643.91113871	Eh
Potential Energy	-4832.37963107	Eh
Kinetic Energy	2413.00313794	Eh
Virial Ratio	2.00264125
Dispersion correction	-0.018633238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21235	-16.40667	0.80568
y	-1.01250	2.44393	1.43142
z	12.32498	-11.62333	0.70165
μ [Debye]			4.54009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37649314	Eh
Final Single Point Energy	-2419.39512637
Nuclear Repulsion	2768.00916225	Eh
Dispersion correction	-0.018633238	Eh

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