diclosulam_CONF76_gas

Title:	diclosulam_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430471
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_CONF76_gas
Cl	-0.288234	-0.240738	2.161668
Cl	-4.673891	0.036186	-0.967421
S	-1.443624	-1.543529	-1.349180
F	5.456864	-1.039944	1.091011
O	2.661119	1.936628	-0.844976
O	-1.547695	-2.954935	-1.597867
O	-1.867923	-0.526323	-2.270633
N	1.967546	-0.176076	-0.529657
N	-2.227985	-1.270908	0.101527
N	0.751615	-0.007312	-1.068318
N	1.022990	-2.139586	-0.343109
N	4.081521	0.433031	0.143994
C	0.252868	-1.208238	-0.924189
C	2.127542	-1.475584	-0.092140
C	2.951095	0.753305	-0.394286
C	-2.452117	0.035492	0.564349
C	3.356775	-1.828057	0.494559
C	-1.626759	0.640603	1.514821
C	-3.558840	0.759916	0.112751
C	4.265697	-0.819703	0.564649
C	3.651371	2.975146	-0.731436
C	-1.868752	1.918321	1.986468
C	-3.798918	2.049685	0.560352
C	-2.951736	2.623572	1.491579
C	3.687084	3.578507	0.654064
H	-2.019507	-1.975788	0.798669
H	3.544510	-2.828204	0.850864
H	4.627954	2.582925	-1.017336
H	3.341202	3.709376	-1.471677
H	-1.213995	2.353484	2.727685
H	-4.656509	2.591771	0.188698
H	-3.145355	3.626545	1.846526
H	4.054741	2.871731	1.395476
H	4.361769	4.434671	0.649603
H	2.702968	3.933169	0.957820

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	1.728243
Cl2	C19	1.712862
S3	N9	1.671555
S3	C13	1.780765
S3	O7	1.436598
S3	O6	1.436921
F4	C20	1.320773
O5	C15	1.299023
O5	C21	1.439448
N8	N10	1.340569
N8	C15	1.359942
N8	C14	1.380486
N9	H26	1.013077
N9	C16	1.403966
N10	C13	1.308337
N11	C14	1.312981
N11	C13	1.340952
N12	C15	1.292356
N12	C20	1.334247
C14	C17	1.406935
C16	C18	1.396700
C16	C19	1.397700
C17	C20	1.359349
C17	H27	1.078189
C18	C22	1.383320
C19	C23	1.386178
C21	H28	1.090546
C21	H29	1.087775
C21	C25	1.511599
C22	H30	1.080498
C22	C24	1.383889
C23	H31	1.080484
C23	C24	1.383563
C24	H32	1.081402
C25	H34	1.090063
C25	H33	1.088299
C25	H35	1.089283

Total SCF energy

	Value	Units
Total Energy	-2419.37489758	Eh
Nuclear Repulsion	2855.16895078	Eh
Electronic Energy	-5274.54384836	Eh
One Electron Energy	-9005.27243688	Eh
Two Electron Energy	3730.72858851	Eh
Potential Energy	-4832.37487963	Eh
Kinetic Energy	2412.99998205	Eh
Virial Ratio	2.00264190
Dispersion correction	-0.020320454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43293	-11.12187	1.31107
y	21.28070	-19.05533	2.22537
z	3.88276	-2.24293	1.63983
μ [Debye]			7.77650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37489758	Eh
Final Single Point Energy	-2419.39521803
Nuclear Repulsion	2855.16895078	Eh
Dispersion correction	-0.020320454	Eh

Report data

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