fluopimomide_CONF32_water

Title:	fluopimomide_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396801
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_CONF32_water
Cl	1.592207	1.878302	-0.688447
F	-2.873581	-0.611695	2.457722
F	-1.873388	1.880912	-1.386295
F	-4.149799	1.036437	-2.510609
F	-5.119197	-1.441518	1.395557
F	5.847914	-2.622825	-0.555044
F	5.604598	-1.165241	-2.119026
F	6.790719	-0.700108	-0.389851
O	-5.798615	-0.568954	-1.316181
O	-0.976886	2.415876	1.412142
N	-0.123274	0.315435	1.507789
N	3.082014	-0.766339	1.835340
C	1.146789	0.647076	2.112890
C	2.307140	0.161954	1.288409
C	-2.296021	0.649497	0.567900
C	-1.065617	1.215344	1.210438
C	2.582627	0.657784	0.015231
C	4.461925	-0.784857	-0.101842
C	-3.158356	-0.203696	1.222712
C	-2.668125	1.063495	-0.701294
C	3.671621	0.187088	-0.692699
C	-4.709879	-0.240871	-0.624404
C	-3.832154	0.626913	-1.283688
C	-4.344075	-0.642264	0.657499
C	4.128020	-1.227803	1.168562
C	5.675215	-1.320172	-0.795362
C	-6.748118	-1.523692	-0.845371
H	1.219168	0.192421	3.100464
H	1.200969	1.726502	2.248286
H	-0.296011	-0.656371	1.293230
H	3.888237	0.578959	-1.677473
H	4.718197	-1.981368	1.675131
H	-6.291009	-2.496881	-0.668672
H	-7.474080	-1.621274	-1.647897
H	-7.263188	-1.176601	0.048950

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	1.722138
F2	C19	1.331469
F3	C20	1.330039
F4	C23	1.331895
F5	C24	1.335796
F6	C26	1.335845
F7	C26	1.334570
F8	C26	1.339129
O9	C22	1.330992
O9	C27	1.426444
O10	C16	1.220588
N11	H30	1.010089
N11	C13	1.445404
N11	C16	1.336512
N12	C14	1.327136
N12	C25	1.323507
C13	C14	1.503837
C13	H29	1.089233
C13	H28	1.089611
C14	C17	1.393816
C15	C16	1.498977
C15	C19	1.378528
C15	C20	1.385897
C17	C21	1.381531
C18	C25	1.386225
C18	C26	1.496531
C18	C21	1.385052
C19	C24	1.384824
C20	C23	1.372862
C21	H31	1.081788
C22	C23	1.399323
C22	C24	1.392194
C25	H32	1.082950
C27	H35	1.088843
C27	H33	1.089618
C27	H34	1.086550

Solvation input


CPCM Dielectric	-0.03908036Eh
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	-1995.66762069	Eh
Nuclear Repulsion	2683.46454465	Eh
Electronic Energy	-4679.13216534	Eh
One Electron Energy	-8088.35654940	Eh
Two Electron Energy	3409.22438405	Eh
Potential Energy	-3985.26053818	Eh
Kinetic Energy	1989.59291749	Eh
Virial Ratio	2.00305324
Dispersion correction	-0.016852844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.79797	15.17367	-0.62430
y	-4.23255	1.80278	-2.42977
z	7.93008	-7.89325	0.03683
μ [Debye]			6.37728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66762069	Eh
Final Single Point Energy	-1995.68447354
CPCM Dielectric	-0.03908036	Eh
Nuclear Repulsion	2683.46454465	Eh
Dispersion correction	-0.016852844	Eh

Report data

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