diclosulam_CONF30_gas

Title:	diclosulam_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430488
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_CONF30_gas
Cl	-0.452569	2.084775	-0.091029
Cl	-4.668824	-1.272262	-0.016730
S	-1.395596	-1.451344	-1.456690
F	5.316093	1.481888	-1.855715
O	3.175288	-0.844217	1.373351
O	-1.657813	-2.298393	-0.325246
O	-1.598418	-1.832912	-2.827561
N	2.123506	-0.439428	-0.567999
N	-2.255673	-0.044907	-1.217233
N	0.987434	-1.074635	-0.244552
N	0.857156	-0.200458	-2.333530
N	4.262802	0.346430	-0.257155
C	0.289393	-0.892782	-1.333983
C	2.038957	0.089276	-1.840807
C	3.236865	-0.294293	0.198274
C	-2.550859	0.394589	0.081478
C	3.155519	0.784308	-2.341665
C	-1.793564	1.370770	0.730066
C	-3.653106	-0.132109	0.760048
C	4.211426	0.857538	-1.488238
C	4.309864	-0.716999	2.249720
C	-2.103842	1.805196	2.006494
C	-3.960948	0.277630	2.047175
C	-3.183444	1.241638	2.664360
C	4.325784	0.617889	2.958121
H	-2.124834	0.651030	-1.940847
H	3.155173	1.214197	-3.330411
H	4.186330	-1.536056	2.954986
H	5.229123	-0.878001	1.685590
H	-1.500851	2.566787	2.479538
H	-4.811819	-0.152353	2.555667
H	-3.427301	1.564889	3.667023
H	5.147393	0.629582	3.674538
H	4.481436	1.442321	2.264612
H	3.400869	0.785731	3.508421

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	1.726924
Cl2	C19	1.713189
S3	O6	1.437503
S3	C13	1.779392
S3	N9	1.665874
S3	O7	1.437365
F4	C20	1.321038
O5	C21	1.439260
O5	C15	1.298851
N8	C15	1.359341
N8	C14	1.380839
N8	N10	1.341181
N9	H26	1.012455
N9	C16	1.402477
N10	C13	1.306595
N11	C14	1.312774
N11	C13	1.341925
N12	C20	1.333955
N12	C15	1.292474
C14	C17	1.407352
C16	C18	1.395382
C16	C19	1.397432
C17	C20	1.359647
C17	H27	1.078157
C18	C22	1.383570
C19	C23	1.385406
C21	H29	1.090505
C21	H28	1.087895
C21	C25	1.511295
C22	C24	1.384170
C22	H30	1.080458
C23	C24	1.383742
C23	H31	1.080477
C24	H32	1.081337
C25	H34	1.088518
C25	H33	1.090152
C25	H35	1.089251

Total SCF energy

	Value	Units
Total Energy	-2419.37510215	Eh
Nuclear Repulsion	2833.49675607	Eh
Electronic Energy	-5252.87185821	Eh
One Electron Energy	-8962.05583150	Eh
Two Electron Energy	3709.18397328	Eh
Potential Energy	-4832.38503366	Eh
Kinetic Energy	2413.00993151	Eh
Virial Ratio	2.00263786
Dispersion correction	-0.019883439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57998	-13.24829	1.33169
y	3.65029	-1.97550	1.67479
z	19.44885	-17.50786	1.94099
μ [Debye]			7.34301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37510215	Eh
Final Single Point Energy	-2419.39498559
Nuclear Repulsion	2833.49675607	Eh
Dispersion correction	-0.019883439	Eh

Report data

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