Ethiprole_CONF2_gas

Title:	Ethiprole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352429
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF2_gas
Cl	-0.355683	2.178874	1.383570
Cl	-0.715091	-1.972239	-1.983362
S	4.414643	-0.735302	0.196521
F	-5.259211	-1.104609	0.999566
F	-5.391248	1.043804	0.940631
F	-5.570431	-0.097408	-0.875673
O	4.113713	-1.928193	1.069800
N	0.690293	0.158861	-0.488792
N	1.209688	1.003053	-1.393887
N	1.324030	-1.385662	1.221389
N	4.199410	2.179350	-2.671704
C	1.624936	-0.530092	0.216079
C	2.841854	-0.092581	-0.270480
C	-0.697376	0.112359	-0.292886
C	2.504682	0.849490	-1.267625
C	-1.310600	1.019278	0.562818
C	-1.475620	-0.839295	-0.945097
C	-3.439382	0.046285	0.087276
C	4.929833	0.618046	1.308730
C	-2.682461	0.994011	0.754997
C	-2.845496	-0.878326	-0.760951
C	4.017439	0.797387	2.502340
C	-4.928035	-0.021936	0.290699
C	3.418762	1.592520	-2.063691
H	5.945531	0.357719	1.614799
H	4.994798	1.513737	0.686001
H	-3.138538	1.713813	1.418517
H	-3.432716	-1.620449	-1.283911
H	2.134433	-1.916220	1.523635
H	0.480624	-1.927549	1.126732
H	3.951918	-0.118255	3.086562
H	4.409510	1.580028	3.151215
H	3.011781	1.090295	2.202450

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	C16	1.711772
Cl2	C17	1.714631
S3	C19	1.825919
S3	O7	1.508696
S3	C13	1.762057
F4	C23	1.335796
F5	C23	1.331458
F6	C23	1.333714
N8	N9	1.342247
N8	C14	1.402201
N8	C12	1.358329
N9	C15	1.310165
N10	H29	1.014691
N10	C12	1.353954
N10	H30	1.006943
N11	C24	1.150418
C12	C13	1.381682
C13	C15	1.412615
C14	C16	1.389523
C14	C17	1.391649
C15	C24	1.421744
C16	C20	1.385487
C17	C21	1.382749
C18	C20	1.384545
C18	C21	1.388199
C18	C23	1.504035
C19	H26	1.092829
C19	C22	1.513053
C19	H25	1.092287
C20	H27	1.079991
C21	H28	1.081231
C22	H32	1.089626
C22	H33	1.089531
C22	H31	1.088122

Total SCF energy

	Value	Units
Total Energy	-2413.26287293	Eh
Nuclear Repulsion	2603.98560283	Eh
Electronic Energy	-5017.24847575	Eh
One Electron Energy	-8500.11294150	Eh
Two Electron Energy	3482.86446575	Eh
Potential Energy	-4820.42707607	Eh
Kinetic Energy	2407.16420314	Eh
Virial Ratio	2.00253355
Dispersion correction	-0.020288541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.60837	-34.78186	-1.17349
y	0.33871	-0.74263	-0.40392
z	12.56953	-11.17247	1.39706
μ [Debye]			4.74984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26287293	Eh
Final Single Point Energy	-2413.28316147
Nuclear Repulsion	2603.98560283	Eh
Dispersion correction	-0.020288541	Eh

Report data

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