diclosulam_CONF49_gas

Title:	diclosulam_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430485
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_CONF49_gas
Cl	-0.479051	0.833749	-2.027896
Cl	-4.736686	-0.930565	0.776454
S	-1.196064	-1.794808	0.773838
F	4.121728	3.246922	0.590561
O	3.932388	-1.064404	-0.758536
O	-1.900011	-1.434419	1.972364
O	-0.815938	-3.136440	0.423691
N	2.144292	-0.144916	0.239700
N	-2.072204	-1.225248	-0.531316
N	1.362409	-1.230030	0.148283
N	0.269184	0.467478	1.183036
N	4.041797	1.119179	-0.063608
C	0.272735	-0.792427	0.724616
C	1.472060	0.886281	0.863519
C	3.423592	-0.007228	-0.200876
C	-2.597812	0.077198	-0.529287
C	2.143274	2.112120	1.019649
C	-1.949639	1.135615	-1.170057
C	-3.822061	0.343898	0.088276
C	3.407164	2.137926	0.519832
C	5.301008	-1.017691	-1.202072
C	-2.467865	2.417040	-1.170619
C	-4.339243	1.629627	0.116233
C	-3.657495	2.660150	-0.505353
C	6.270982	-1.219167	-0.060976
H	-1.710737	-1.567831	-1.413292
H	1.669239	2.956746	1.493160
H	5.367176	-1.830889	-1.921751
H	5.486460	-0.076330	-1.720177
H	-1.941734	3.212535	-1.678382
H	-5.281121	1.813272	0.613010
H	-4.065644	3.661209	-0.485609
H	6.238219	-0.395745	0.650240
H	6.075511	-2.152104	0.466387
H	7.283725	-1.268627	-0.461458

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	1.729058
Cl2	C19	1.713004
S3	C13	1.778921
S3	O7	1.437733
S3	O6	1.435927
S3	N9	1.671959
F4	C20	1.321165
O5	C21	1.439454
O5	C15	1.299030
N8	C15	1.360027
N8	C14	1.380005
N8	N10	1.340586
N9	H26	1.012869
N9	C16	1.404505
N10	C13	1.308069
N11	C13	1.340717
N11	C14	1.313163
N12	C20	1.334544
N12	C15	1.292212
C14	C17	1.406267
C16	C19	1.396889
C16	C18	1.396768
C17	H27	1.078107
C17	C20	1.359375
C18	C22	1.382248
C19	C23	1.386131
C21	C25	1.511139
C21	H28	1.087937
C21	H29	1.090406
C22	C24	1.384522
C22	H30	1.080486
C23	C24	1.383158
C23	H31	1.080577
C24	H32	1.081247
C25	H34	1.089354
C25	H33	1.088543
C25	H35	1.090175

Total SCF energy

	Value	Units
Total Energy	-2419.37465635	Eh
Nuclear Repulsion	2838.75384157	Eh
Electronic Energy	-5258.12849792	Eh
One Electron Energy	-8972.59652113	Eh
Two Electron Energy	3714.46802321	Eh
Potential Energy	-4832.38937534	Eh
Kinetic Energy	2413.01471899	Eh
Virial Ratio	2.00263568
Dispersion correction	-0.020295662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.97910	-19.48387	1.49524
y	0.80686	0.83202	1.63888
z	-3.17046	1.85264	-1.31782
μ [Debye]			6.55878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37465635	Eh
Final Single Point Energy	-2419.39495201
Nuclear Repulsion	2838.75384157	Eh
Dispersion correction	-0.020295662	Eh

Report data

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