Ethiprole_CONF12_gas

Title:	Ethiprole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352430
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_CONF12_gas
Cl	-0.452531	2.281565	1.158696
Cl	-0.728846	-2.148012	-1.846119
S	4.346296	-0.846315	0.244321
F	-5.524272	-1.188443	-0.131388
F	-5.265250	0.111226	1.567150
F	-5.577268	0.949434	-0.386553
O	4.035738	-2.010390	1.151511
N	0.644029	0.103126	-0.502341
N	1.191833	0.936890	-1.400713
N	1.216467	-1.548548	1.119608
N	4.232473	1.995163	-2.675514
C	1.555207	-0.617788	0.203665
C	2.785323	-0.229085	-0.292213
C	-0.747071	0.066275	-0.329959
C	2.479941	0.724347	-1.287974
C	-1.385640	1.041797	0.432228
C	-1.502676	-0.951114	-0.900613
C	-3.489786	-0.022245	0.049694
C	4.785665	0.543481	1.343431
C	-2.754573	1.008437	0.619509
C	-2.875301	-1.002894	-0.709790
C	6.065175	0.221592	2.090902
C	-4.977138	-0.043176	0.272457
C	3.423943	1.435073	-2.078710
H	4.892455	1.426721	0.709759
H	3.944036	0.699191	2.020594
H	-3.229863	1.775694	1.214778
H	-3.441153	-1.806555	-1.157632
H	2.005320	-1.994274	1.569093
H	0.386692	-1.416877	1.670326
H	6.904574	0.078052	1.410597
H	6.319558	1.041745	2.761327
H	5.951610	-0.679384	2.691243

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	1.713322
Cl2	C17	1.710368
S3	O7	1.508148
S3	C13	1.762237
S3	C19	1.825547
F4	C23	1.331947
F5	C23	1.335320
F6	C23	1.334063
N8	N9	1.342507
N8	C14	1.402224
N8	C12	1.359561
N9	C15	1.310384
N10	C12	1.349078
N10	H29	1.011433
N10	H30	1.004567
N11	C24	1.150477
C12	C13	1.382089
C13	C15	1.412031
C14	C16	1.392962
C14	C17	1.389844
C15	C24	1.421807
C16	C20	1.382087
C17	C21	1.386793
C18	C23	1.504087
C18	C21	1.384225
C18	C20	1.388356
C19	C22	1.516401
C19	H25	1.092272
C19	H26	1.091391
C20	H27	1.081170
C21	H28	1.080103
C22	H32	1.089418
C22	H33	1.088606
C22	H31	1.089958

Total SCF energy

	Value	Units
Total Energy	-2413.26084340	Eh
Nuclear Repulsion	2578.13455404	Eh
Electronic Energy	-4991.39539744	Eh
One Electron Energy	-8448.53315458	Eh
Two Electron Energy	3457.13775715	Eh
Potential Energy	-4820.42079118	Eh
Kinetic Energy	2407.15994778	Eh
Virial Ratio	2.00253448
Dispersion correction	-0.019038979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.85876	-39.97694	-1.11818
y	-0.79725	0.65819	-0.13906
z	12.19026	-10.49125	1.69901
μ [Debye]			5.18198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.2608434	Eh
Final Single Point Energy	-2413.27988238
Nuclear Repulsion	2578.13455404	Eh
Dispersion correction	-0.019038979	Eh

Report data

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