fluopimomide_CONF8_water

Title:	fluopimomide_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396781
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_CONF8_water
Cl	3.878899	3.014913	0.072835
F	-2.612899	0.805413	-2.365626
F	-2.555169	0.769405	2.323997
F	-4.628750	-0.834934	2.383003
F	-4.741458	-0.815954	-2.342314
F	4.760167	-3.126475	-0.643317
F	6.213444	-1.581804	-0.998513
F	5.836501	-2.266324	1.005250
O	-5.834224	-1.671710	-0.138645
O	-1.434052	2.893321	-0.482437
N	-0.201180	1.204437	0.387562
N	1.903604	-0.386260	0.303719
C	1.065065	1.887787	0.369927
C	2.193108	0.903067	0.255080
C	-2.512488	0.828345	-0.020069
C	-1.331324	1.752114	-0.057018
C	3.511015	1.331555	0.102147
C	4.189858	-0.938541	-0.013037
C	-3.114314	0.413480	-1.196833
C	-3.073147	0.385850	1.158848
C	4.524514	0.407922	-0.038527
C	-4.780098	-0.871044	0.005397
C	-4.176772	-0.449486	1.187069
C	-4.206732	-0.419366	-1.188329
C	2.865129	-1.288790	0.175875
C	5.250120	-1.981584	-0.163428
C	-6.687598	-2.012394	0.953741
H	1.199389	2.491364	1.273356
H	1.098297	2.579442	-0.473871
H	-0.191419	0.225662	0.640425
H	5.546458	0.738461	-0.170267
H	2.552320	-2.323926	0.223259
H	-6.195646	-2.677413	1.661429
H	-7.525298	-2.540475	0.506402
H	-7.066436	-1.126590	1.463040

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	1.723337
F2	C19	1.330829
F3	C20	1.331536
F4	C23	1.335332
F5	C24	1.332252
F6	C26	1.334587
F7	C26	1.336108
F8	C26	1.338181
O9	C27	1.427452
O9	C22	1.331539
O10	C16	1.222247
N11	H30	1.010958
N11	C13	1.438977
N11	C16	1.332226
N12	C25	1.324928
N12	C14	1.322325
C13	H28	1.094775
C13	C14	1.501780
C13	H29	1.091552
C14	C17	1.394227
C15	C16	1.499954
C15	C20	1.378400
C15	C19	1.385309
C17	C21	1.378429
C18	C25	1.383210
C18	C26	1.494895
C18	C21	1.387662
C19	C24	1.373711
C20	C23	1.384403
C21	H31	1.082119
C22	C23	1.392143
C22	C24	1.399194
C25	H32	1.082405
C27	H33	1.088618
C27	H35	1.089749
C27	H34	1.086611

Solvation input


CPCM Dielectric	-0.03515056Eh
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	-1995.66964056	Eh
Nuclear Repulsion	2627.42208374	Eh
Electronic Energy	-4623.09172429	Eh
One Electron Energy	-7975.92980616	Eh
Two Electron Energy	3352.83808187	Eh
Potential Energy	-3985.26459959	Eh
Kinetic Energy	1989.59495903	Eh
Virial Ratio	2.00305323
Dispersion correction	-0.015798419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.33602	17.70011	0.36409
y	0.03841	-1.68661	-1.64820
z	5.30386	-3.81181	1.49206
μ [Debye]			5.72630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66964056	Eh
Final Single Point Energy	-1995.68543897
CPCM Dielectric	-0.03515056	Eh
Nuclear Repulsion	2627.42208374	Eh
Dispersion correction	-0.015798419	Eh

Report data

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