diclosulam_CONF33_gas

Title:	diclosulam_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430487
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_CONF33_gas
Cl	-4.496034	-1.629821	0.976929
Cl	-0.906611	1.876998	-0.989773
S	-1.244352	-1.991311	-0.470387
F	4.817537	1.399386	-2.826320
O	3.344951	0.283230	1.295841
O	-1.343480	-2.228974	0.943687
O	-1.401038	-3.005087	-1.477432
N	2.107537	-0.264555	-0.496101
N	-2.320286	-0.775458	-0.841440
N	1.114936	-0.848846	0.191924
N	0.703743	-0.921464	-2.037271
N	4.098709	0.847739	-0.794135
C	0.325302	-1.213023	-0.783053
C	1.849516	-0.308869	-1.851737
C	3.233560	0.312038	0.002415
C	-2.693378	0.180311	0.114563
C	2.791144	0.270450	-2.722514
C	-3.698968	-0.114474	1.038960
C	-2.121759	1.452811	0.161117
C	3.870723	0.823146	-2.108242
C	4.517892	0.862222	1.896337
C	-4.091301	0.814269	1.989194
C	-2.521040	2.397817	1.089757
C	-3.499488	2.064886	2.010451
C	5.705221	-0.070459	1.836005
H	-2.316979	-0.501484	-1.816082
H	2.647510	0.264585	-3.791144
H	4.739309	1.817564	1.419248
H	4.216479	1.047912	2.924905
H	-4.864512	0.558162	2.699126
H	-2.063242	3.376536	1.095084
H	-3.810764	2.792491	2.747415
H	6.532342	0.372597	2.390774
H	5.477055	-1.033698	2.290403
H	6.042753	-0.230935	0.813672

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	1.713312
Cl2	C19	1.726577
S3	O6	1.437329
S3	O7	1.437509
S3	C13	1.779693
S3	N9	1.665417
F4	C20	1.320661
O5	C15	1.298533
O5	C21	1.439312
N8	N10	1.341652
N8	C14	1.380684
N8	C15	1.359745
N9	C16	1.402367
N9	H26	1.012423
N10	C13	1.306418
N11	C14	1.312437
N11	C13	1.342120
N12	C20	1.333964
N12	C15	1.292266
C14	C17	1.407312
C16	C19	1.395769
C16	C18	1.397362
C17	H27	1.078256
C17	C20	1.359520
C18	C22	1.385436
C19	C23	1.383775
C21	H28	1.090558
C21	H29	1.087788
C21	C25	1.511054
C22	H30	1.080486
C22	C24	1.383740
C23	H31	1.080508
C23	C24	1.384154
C24	H32	1.081396
C25	H35	1.088506
C25	H34	1.089205
C25	H33	1.090044

Total SCF energy

	Value	Units
Total Energy	-2419.37535722	Eh
Nuclear Repulsion	2818.33129994	Eh
Electronic Energy	-5237.70665716	Eh
One Electron Energy	-8931.78756327	Eh
Two Electron Energy	3694.08090611	Eh
Potential Energy	-4832.38253417	Eh
Kinetic Energy	2413.00717695	Eh
Virial Ratio	2.00263911
Dispersion correction	-0.019659635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28926	-17.10168	1.18758
y	6.81420	-4.50205	2.31215
z	13.74488	-12.96895	0.77594
μ [Debye]			6.89500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37535722	Eh
Final Single Point Energy	-2419.39501686
Nuclear Repulsion	2818.33129994	Eh
Dispersion correction	-0.019659635	Eh

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