diclosulam_CONF20_gas

Title:	diclosulam_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430489
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_CONF20_gas
Cl	-0.980591	2.046864	0.244827
Cl	-4.337072	-2.023439	1.324741
S	-1.240478	-1.146654	-1.015946
F	5.510944	1.507652	-2.093632
O	3.521003	-0.469461	1.452376
O	-1.142199	-2.579986	-1.146085
O	-2.014407	-0.315754	-1.898298
N	2.351043	-0.168277	-0.438386
N	-1.722222	-0.825050	0.554093
N	1.207566	-0.697343	0.019080
N	0.959225	0.026007	-2.114450
N	4.542532	0.527187	-0.341877
C	0.433323	-0.540238	-1.022329
C	2.194612	0.269477	-1.737271
C	3.524277	-0.023147	0.231864
C	-2.751771	0.091645	0.800109
C	3.300390	0.865082	-2.369347
C	-2.534173	1.464827	0.693759
C	-4.023017	-0.332852	1.188986
C	4.418567	0.953097	-1.601054
C	4.730876	-0.354225	2.221193
C	-3.544220	2.376269	0.947346
C	-5.035083	0.567159	1.472314
C	-4.791653	1.922964	1.339643
C	4.439128	-0.893591	3.598697
H	-1.724645	-1.661572	1.123779
H	3.243106	1.225231	-3.383996
H	5.524806	-0.917155	1.726638
H	5.039380	0.692251	2.254885
H	-3.347465	3.433684	0.844202
H	-6.006981	0.204963	1.774883
H	-5.580309	2.632975	1.545741
H	4.125588	-1.935897	3.562650
H	5.342296	-0.835028	4.204925
H	3.661805	-0.316597	4.097667

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	1.718698
Cl2	C19	1.724861
S3	N9	1.673478
S3	O6	1.442579
S3	O7	1.438022
S3	C13	1.780278
F4	C20	1.320398
O5	C21	1.438107
O5	C15	1.299560
N8	C15	1.358961
N8	C14	1.379566
N8	N10	1.340420
N9	C16	1.400295
N9	H26	1.012086
N10	C13	1.307160
N11	C14	1.314429
N11	C13	1.337884
N12	C20	1.335026
N12	C15	1.291855
C14	C17	1.406062
C16	C18	1.394377
C16	C19	1.395525
C17	C20	1.359537
C17	H27	1.078194
C18	C22	1.383918
C19	C23	1.383681
C21	H28	1.091696
C21	C25	1.507830
C21	H29	1.091523
C22	C24	1.384006
C22	H30	1.080499
C23	C24	1.383859
C23	H31	1.080426
C24	H32	1.081004
C25	H33	1.089040
C25	H34	1.089337
C25	H35	1.089093

Total SCF energy

	Value	Units
Total Energy	-2419.37557737	Eh
Nuclear Repulsion	2773.24237789	Eh
Electronic Energy	-5192.61795526	Eh
One Electron Energy	-8841.62996007	Eh
Two Electron Energy	3649.01200481	Eh
Potential Energy	-4832.39141287	Eh
Kinetic Energy	2413.01583550	Eh
Virial Ratio	2.00263560
Dispersion correction	-0.018202918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75931	-10.83114	0.92817
y	0.88782	-0.00620	0.88161
z	16.30217	-14.21752	2.08464
μ [Debye]			6.21805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37557737	Eh
Final Single Point Energy	-2419.39378029
Nuclear Repulsion	2773.24237789	Eh
Dispersion correction	-0.018202918	Eh

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