Ethiprole_CONF4_gas

Title:	Ethiprole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352427
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_CONF4_gas
Cl	-0.564037	2.233837	1.463203
Cl	-0.602911	-1.934984	-1.905972
S	4.285684	-1.056061	0.313362
F	-5.282467	-0.819951	1.272040
F	-5.559770	1.081689	0.306012
F	-5.570063	-0.729778	-0.857060
O	3.864289	-2.406292	0.838985
N	0.662261	0.197598	-0.302238
N	1.251137	1.051113	-1.159032
N	1.189756	-1.508864	1.296775
N	4.337832	2.049279	-2.369319
C	1.539856	-0.597213	0.362093
C	2.791028	-0.219768	-0.089504
C	-0.736825	0.142557	-0.209480
C	2.530043	0.793915	-1.038467
C	-1.430970	1.040919	0.595769
C	-1.449657	-0.825089	-0.910549
C	-3.500007	-0.002981	-0.000265
C	4.769560	-0.083958	1.777492
C	-2.809683	0.975128	0.701569
C	-2.828876	-0.905381	-0.809711
C	5.113013	1.350311	1.428815
C	-4.991106	-0.116314	0.174519
C	3.506001	1.502472	-1.792572
H	3.955064	-0.158853	2.499981
H	5.631944	-0.618079	2.182228
H	-3.326468	1.685952	1.330816
H	-3.358199	-1.663854	-1.368042
H	1.931630	-2.179276	1.474413
H	0.267822	-1.908402	1.236121
H	5.522591	1.854600	2.303316
H	5.858110	1.410806	0.635434
H	4.235180	1.911301	1.111593

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	1.710868
Cl2	C17	1.714559
S3	O7	1.508966
S3	C13	1.759455
S3	C19	1.822854
F4	C23	1.335870
F5	C23	1.332622
F6	C23	1.332548
N8	C14	1.403237
N8	C12	1.357657
N8	N9	1.345124
N9	C15	1.310071
N10	H29	1.015571
N10	C12	1.351780
N10	H30	1.006614
N11	C24	1.150469
C12	C13	1.382692
C13	C15	1.412868
C14	C16	1.391876
C14	C17	1.391390
C15	C24	1.422400
C16	C20	1.384331
C17	C21	1.385229
C18	C20	1.387738
C18	C21	1.385621
C18	C23	1.505580
C19	H26	1.092155
C19	H25	1.091331
C19	C22	1.515475
C20	H27	1.080874
C21	H28	1.080369
C22	H32	1.090084
C22	H31	1.089410
C22	H33	1.089004

Total SCF energy

	Value	Units
Total Energy	-2413.26231343	Eh
Nuclear Repulsion	2593.72547736	Eh
Electronic Energy	-5006.98779080	Eh
One Electron Energy	-8479.58651634	Eh
Two Electron Energy	3472.59872554	Eh
Potential Energy	-4820.40637990	Eh
Kinetic Energy	2407.14406647	Eh
Virial Ratio	2.00254170
Dispersion correction	-0.019759717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.17458	-37.39390	-1.21932
y	0.41533	-0.73198	-0.31664
z	10.61821	-9.12396	1.49425
μ [Debye]			4.96776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.26231343	Eh
Final Single Point Energy	-2413.28207315
Nuclear Repulsion	2593.72547736	Eh
Dispersion correction	-0.019759717	Eh

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