Ethiprole_CONF2_water

Title:	Ethiprole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352411
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_water
Cl	-0.310463	1.897701	1.670101
Cl	-0.746519	-1.674191	-2.304515
S	4.446580	-0.677762	0.199957
F	-5.235660	-1.124435	1.016525
F	-5.373722	1.020315	0.953777
F	-5.577192	-0.120652	-0.855567
O	4.228273	-1.915317	1.050145
N	0.701826	0.160030	-0.488673
N	1.228746	0.911655	-1.469202
N	1.309202	-1.257235	1.321948
N	4.215149	1.867390	-2.910106
C	1.627836	-0.489620	0.264514
C	2.851424	-0.118174	-0.270217
C	-0.689480	0.114308	-0.302047
C	2.521678	0.736928	-1.340149
C	-1.286211	0.878834	0.691911
C	-1.485503	-0.704616	-1.095459
C	-3.426599	0.031231	0.078266
C	4.909988	0.668351	1.329559
C	-2.653794	0.840269	0.894490
C	-2.855931	-0.746799	-0.918670
C	3.979675	0.839397	2.508417
C	-4.910239	-0.043820	0.298140
C	3.440484	1.373695	-2.214005
H	5.927138	0.428829	1.647693
H	4.964364	1.565872	0.708747
H	-3.093969	1.442476	1.676105
H	-3.457323	-1.384538	-1.551860
H	2.064392	-1.828315	1.671588
H	0.404027	-1.704933	1.326542
H	3.903016	-0.071598	3.099183
H	4.374391	1.619163	3.159279
H	2.980628	1.145896	2.200248

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	1.716692
Cl2	C17	1.716971
S3	C19	1.817352
S3	O7	1.517241
S3	C13	1.754630
F4	C23	1.337798
F5	C23	1.333064
F6	C23	1.334829
N8	N9	1.343139
N8	C14	1.404511
N8	C12	1.358981
N9	C15	1.311052
N10	H29	1.009303
N10	C12	1.344964
N10	H30	1.009850
N11	C24	1.152561
C12	C13	1.386029
C13	C15	1.408789
C14	C16	1.388719
C14	C17	1.390608
C15	C24	1.418908
C16	C20	1.383043
C17	C21	1.382428
C18	C20	1.384916
C18	C23	1.501721
C18	C21	1.387398
C19	H26	1.092661
C19	C22	1.511438
C19	H25	1.092325
C20	H27	1.080430
C21	H28	1.081348
C22	H32	1.089705
C22	H33	1.089497
C22	H31	1.088482

Solvation input


CPCM Dielectric	-0.03954446Eh
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	-2413.28013273	Eh
Nuclear Repulsion	2603.25943627	Eh
Electronic Energy	-5016.53956900	Eh
One Electron Energy	-8498.01277882	Eh
Two Electron Energy	3481.47320982	Eh
Potential Energy	-4820.38622793	Eh
Kinetic Energy	2407.10609519	Eh
Virial Ratio	2.00256492
Dispersion correction	-0.020411397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.24926	-35.18349	-1.93423
y	0.92139	-1.14043	-0.21904
z	12.99476	-10.72410	2.27065
μ [Debye]			7.60210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28013273	Eh
Final Single Point Energy	-2413.30054413
CPCM Dielectric	-0.03954446	Eh
Nuclear Repulsion	2603.25943627	Eh
Dispersion correction	-0.020411397	Eh

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