Ethiprole_CONF11_water

Title:	Ethiprole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352412
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_CONF11_water
Cl	-0.417543	2.311521	1.168473
Cl	-0.681693	-2.049259	-1.931114
S	4.424702	-0.639322	0.133714
F	-5.532968	-0.950855	-0.474963
F	-5.142411	-0.500157	1.592334
F	-5.518887	1.088865	0.198834
O	4.301461	-2.015649	0.759166
N	0.675589	0.169523	-0.553176
N	1.189606	0.794047	-1.628852
N	1.306387	-1.159727	1.310194
N	4.128481	1.491506	-3.280399
C	1.608579	-0.429428	0.231267
C	2.824539	-0.156664	-0.382449
C	-0.715132	0.124249	-0.359864
C	2.479110	0.584969	-1.528488
C	-1.350322	1.066856	0.441873
C	-1.467795	-0.883149	-0.948618
C	-3.443660	-0.009071	0.058270
C	4.623065	0.521347	1.518951
C	-2.713984	1.008655	0.657733
C	-2.835107	-0.956649	-0.748350
C	5.915812	0.237691	2.254219
C	-4.917321	-0.094377	0.338226
C	3.377834	1.088748	-2.504723
H	4.615304	1.520748	1.080579
H	3.754499	0.422247	2.172879
H	-3.189825	1.747979	1.288151
H	-3.398979	-1.751044	-1.215732
H	2.062207	-1.504748	1.878409
H	0.409637	-1.066713	1.761441
H	6.784524	0.336534	1.603031
H	6.029925	0.953017	3.068019
H	5.919427	-0.760245	2.689632

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	1.716746
Cl2	C17	1.715537
S3	O7	1.516791
S3	C13	1.749258
S3	C19	1.818071
F4	C23	1.331860
F5	C23	1.337202
F6	C23	1.334681
N8	N9	1.345854
N8	C14	1.404822
N8	C12	1.358147
N9	C15	1.310194
N10	H29	1.006564
N10	C12	1.337438
N10	H30	1.008185
N11	C24	1.152110
C12	C13	1.389103
C13	C15	1.408100
C14	C16	1.390955
C14	C17	1.388518
C15	C24	1.419342
C16	C20	1.381867
C17	C21	1.383854
C18	C20	1.388362
C18	C23	1.502441
C18	C21	1.385235
C19	H25	1.091344
C19	H26	1.091719
C19	C22	1.514026
C20	H27	1.081874
C21	H28	1.080491
C22	H31	1.090173
C22	H33	1.088795
C22	H32	1.089488

Solvation input


CPCM Dielectric	-0.04703517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2413.27985871	Eh
Nuclear Repulsion	2576.78598330	Eh
Electronic Energy	-4990.06584202	Eh
One Electron Energy	-8445.00146257	Eh
Two Electron Energy	3454.93562055	Eh
Potential Energy	-4820.38029663	Eh
Kinetic Energy	2407.10043792	Eh
Virial Ratio	2.00256716
Dispersion correction	-0.019213221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.79463	-39.98622	-2.19159
y	-0.06371	0.64346	0.57976
z	13.53763	-10.20831	3.32932
μ [Debye]			10.23798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.27985871	Eh
Final Single Point Energy	-2413.29907194
CPCM Dielectric	-0.04703517	Eh
Nuclear Repulsion	2576.7859833	Eh
Dispersion correction	-0.019213221	Eh

Report data

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