Ethiprole_CONF1_gas

Title:	Ethiprole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352432
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_CONF1_gas
Cl	-0.345883	2.261379	1.158471
Cl	-0.726055	-2.221139	-1.752688
S	4.402586	-0.914270	0.233912
F	-5.572470	-0.588792	-0.711465
F	-5.223044	-0.684287	1.407770
F	-5.431695	1.226332	0.441228
O	4.080824	-2.060615	1.159734
N	0.696881	0.045039	-0.478557
N	1.239963	0.855192	-1.401436
N	1.291719	-1.465341	1.278368
N	4.284937	1.923202	-2.670320
C	1.614208	-0.643776	0.251258
C	2.842389	-0.244026	-0.239122
C	-0.693614	0.032854	-0.293078
C	2.530443	0.676994	-1.263429
C	-1.307652	1.033718	0.453617
C	-1.477104	-0.974556	-0.844517
C	-3.443613	0.030472	0.066734
C	4.978813	0.462834	1.284532
C	-2.680817	1.042070	0.631383
C	-2.849908	-0.984771	-0.666800
C	4.094797	0.707570	2.487671
C	-4.930706	-0.000348	0.298505
C	3.472756	1.376881	-2.065724
H	5.992105	0.181678	1.580482
H	5.058782	1.334116	0.629883
H	-3.135819	1.836649	1.205472
H	-3.436827	-1.775524	-1.111560
H	2.092728	-1.996070	1.604216
H	0.445739	-2.003875	1.187142
H	4.527751	1.490230	3.110078
H	3.095925	1.030616	2.195840
H	4.005162	-0.190697	3.095550

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	1.711423
Cl2	C17	1.715464
S3	C19	1.825447
S3	O7	1.508239
S3	C13	1.762726
F4	C23	1.333479
F5	C23	1.335553
F6	C23	1.332705
N8	N9	1.342755
N8	C14	1.402864
N8	C12	1.359627
N9	C15	1.310015
N10	H29	1.014626
N10	C12	1.354224
N10	H30	1.006987
N11	C24	1.150496
C12	C13	1.381558
C13	C15	1.412371
C14	C16	1.391519
C14	C17	1.390258
C15	C24	1.421785
C16	C20	1.384649
C17	C21	1.384297
C18	C20	1.387089
C18	C21	1.386101
C18	C23	1.505362
C19	H26	1.092745
C19	C22	1.512919
C19	H25	1.092427
C20	H27	1.080722
C21	H28	1.080544
C22	H31	1.089677
C22	H32	1.089619
C22	H33	1.088317

Total SCF energy

	Value	Units
Total Energy	-2413.26298663	Eh
Nuclear Repulsion	2601.83235071	Eh
Electronic Energy	-5015.09533734	Eh
One Electron Energy	-8495.80854402	Eh
Two Electron Energy	3480.71320668	Eh
Potential Energy	-4820.41233584	Eh
Kinetic Energy	2407.14934921	Eh
Virial Ratio	2.00253978
Dispersion correction	-0.020174020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.86563	-35.04001	-1.17438
y	0.00035	-0.34415	-0.34380
z	12.43182	-11.09791	1.33392
μ [Debye]			4.60107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26298663	Eh
Final Single Point Energy	-2413.28316065
Nuclear Repulsion	2601.83235071	Eh
Dispersion correction	-0.020174020	Eh

Report data

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