fluopimomide_CONF15_water

Title:	fluopimomide_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396811
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF15_water
Cl	3.917836	2.679741	1.192135
F	-1.291133	-1.244324	0.290894
F	-3.812574	2.723677	0.470744
F	-6.019962	1.318067	-0.000454
F	-3.432468	-2.628530	-0.210443
F	4.806104	-2.728031	-1.846339
F	6.354635	-1.456143	-1.060374
F	5.246069	-2.739856	0.257018
O	-6.010336	-1.249963	-0.367243
O	-1.276959	2.367147	1.703680
N	-0.187828	1.436565	-0.045589
N	1.884838	-0.099864	-0.722472
C	1.108280	1.982591	0.256078
C	2.199741	0.994823	-0.050522
C	-2.457922	0.798459	0.388098
C	-1.248872	1.603059	0.748792
C	3.513610	1.227086	0.355704
C	4.131334	-0.861489	-0.585111
C	-2.436667	-0.571512	0.204006
C	-3.705493	1.407831	0.319814
C	4.492801	0.290600	0.099850
C	-4.825458	-0.696583	-0.128157
C	-4.847458	0.688920	0.065834
C	-3.579229	-1.311128	-0.051520
C	2.814846	-1.006139	-0.987664
C	5.135727	-1.945902	-0.816240
C	-6.184430	-2.653688	-0.555829
H	1.145179	2.254160	1.311387
H	1.288486	2.904561	-0.306862
H	-0.238621	0.781311	-0.812146
H	5.508043	0.461529	0.433346
H	2.480661	-1.878029	-1.535228
H	-5.884242	-3.221156	0.324049
H	-5.657950	-3.011853	-1.439517
H	-7.251671	-2.787000	-0.708695

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	C17	1.724303
F2	C19	1.331343
F3	C20	1.328795
F4	C23	1.332286
F5	C24	1.335044
F6	C26	1.334721
F7	C26	1.336115
F8	C26	1.339560
O9	C22	1.329409
O9	C27	1.426996
O10	C16	1.223287
N11	H30	1.009726
N11	C13	1.438417
N11	C16	1.335880
N12	C25	1.325359
N12	C14	1.322505
C13	H29	1.095173
C13	C14	1.503654
C13	H28	1.090316
C14	C17	1.394711
C15	C16	1.496423
C15	C20	1.390119
C15	C19	1.382448
C17	C21	1.378870
C18	C21	1.388214
C18	C26	1.496054
C18	C25	1.384237
C19	C24	1.384837
C20	C23	1.373107
C21	H31	1.082198
C22	C23	1.399191
C22	C24	1.391627
C25	H32	1.082450
C27	H35	1.086344
C27	H34	1.089205
C27	H33	1.089182

Solvation input


CPCM Dielectric	-0.03592684Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.66901437	Eh
Nuclear Repulsion	2643.73035958	Eh
Electronic Energy	-4639.39937394	Eh
One Electron Energy	-8008.82178060	Eh
Two Electron Energy	3369.42240666	Eh
Potential Energy	-3985.23978358	Eh
Kinetic Energy	1989.57076922	Eh
Virial Ratio	2.00306511
Dispersion correction	-0.015989125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.14826	15.67375	0.52549
y	-1.53379	-0.20622	-1.74001
z	-2.20351	0.57385	-1.62967
μ [Debye]			6.20511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66901437	Eh
Final Single Point Energy	-1995.68500349
CPCM Dielectric	-0.03592684	Eh
Nuclear Repulsion	2643.73035958	Eh
Dispersion correction	-0.015989125	Eh

Report data

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