diclosulam_CONF89_gas

Title:	diclosulam_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430466
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_CONF89_gas
Cl	-4.349864	1.393854	0.981215
Cl	-0.474008	-2.252386	0.092561
S	-1.718751	1.080505	-1.510438
F	5.166617	-1.439059	-1.937483
O	2.791349	0.514725	1.372666
O	-2.126348	0.998565	-2.885616
O	-1.861929	2.249267	-0.687360
N	1.835433	0.220753	-0.637890
N	-2.489782	-0.185224	-0.732892
N	0.665698	0.788280	-0.320893
N	0.618180	-0.021420	-2.438640
N	4.001934	-0.476815	-0.301284
C	-0.003596	0.605757	-1.431176
C	1.806312	-0.261438	-1.930549
C	2.928112	0.074762	0.157509
C	-2.328771	-0.367067	0.649708
C	2.973221	-0.864422	-2.435577
C	-3.117898	0.350288	1.552615
C	-1.412065	-1.281722	1.172945
C	4.013713	-0.915425	-1.561911
C	3.902051	0.364778	2.273888
C	-2.950825	0.197840	2.920148
C	-1.254125	-1.461154	2.534640
C	-2.017109	-0.700935	3.404122
C	3.435170	0.807574	3.636806
H	-2.526468	-1.022401	-1.302193
H	3.020257	-1.243017	-3.444046
H	4.226763	-0.677235	2.278601
H	4.737435	0.968695	1.914592
H	-3.563813	0.773794	3.598377
H	-0.539616	-2.181762	2.905534
H	-1.893746	-0.822434	4.471479
H	3.111759	1.847336	3.633030
H	2.610836	0.191982	3.994622
H	4.257792	0.712404	4.344737

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	1.712679
Cl2	C19	1.728979
S3	N9	1.673660
S3	C13	1.781411
S3	O7	1.436650
S3	O6	1.436650
F4	C20	1.320770
O5	C21	1.438174
O5	C15	1.299568
N8	N10	1.338228
N8	C15	1.359382
N8	C14	1.379972
N9	C16	1.403771
N9	H26	1.013072
N10	C13	1.309197
N11	C14	1.314315
N11	C13	1.339754
N12	C20	1.334803
N12	C15	1.291442
C14	C17	1.407238
C16	C19	1.396682
C16	C18	1.397341
C17	C20	1.359602
C17	H27	1.078219
C18	C22	1.386110
C19	C23	1.382517
C21	C25	1.507180
C21	H29	1.091639
C21	H28	1.091445
C22	H30	1.080496
C22	C24	1.383421
C23	H31	1.080445
C23	C24	1.384224
C24	H32	1.081310
C25	H34	1.089271
C25	H35	1.089463
C25	H33	1.088905

Total SCF energy

	Value	Units
Total Energy	-2419.37488393	Eh
Nuclear Repulsion	2868.17535635	Eh
Electronic Energy	-5287.55024028	Eh
One Electron Energy	-9031.21720937	Eh
Two Electron Energy	3743.66696909	Eh
Potential Energy	-4832.38553322	Eh
Kinetic Energy	2413.01064929	Eh
Virial Ratio	2.00263747
Dispersion correction	-0.020396598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31158	-12.66952	1.64206
y	1.16752	-2.44933	-1.28181
z	21.21391	-18.88659	2.32732
μ [Debye]			7.93913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37488393	Eh
Final Single Point Energy	-2419.39528053
Nuclear Repulsion	2868.17535635	Eh
Dispersion correction	-0.020396598	Eh

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