Novaluron_CONF79_water

Title:	Novaluron_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF79_water
Cl	2.822114	-1.622948	-2.093706
F	4.712122	2.313015	0.019740
F	6.066575	1.253413	-1.294496
F	6.015694	0.267005	1.180389
F	-5.983256	-1.295297	-1.864094
F	-5.217409	0.221534	2.480573
F	4.123057	-1.193416	2.880854
F	3.452593	-2.185777	1.102917
F	2.137726	-0.835519	2.137592
O	3.964909	1.026513	-1.651371
O	3.779928	0.023247	1.051370
O	-2.228778	2.645799	-0.101510
O	-3.426953	-1.303522	-0.357899
N	-1.466629	0.541517	-0.567452
N	-3.687785	0.934502	-0.010622
C	2.619548	0.960382	-1.348466
C	-0.114477	0.763263	-0.827623
C	4.891985	1.165825	-0.662852
C	1.954319	-0.244245	-1.531652
C	1.902142	2.069401	-0.943295
C	0.604393	-0.348083	-1.270523
C	0.545178	1.981075	-0.675487
C	4.974946	0.006192	0.341215
C	-5.559437	-0.532495	0.297786
C	-2.401974	1.449226	-0.227472
C	-4.122136	-0.353222	-0.050664
C	-6.444955	-1.051475	-0.635416
C	-6.059352	-0.263989	1.563044
C	-7.769939	-1.293179	-0.345576
C	-7.374530	-0.497848	1.904351
C	-8.222999	-1.013884	0.935972
C	3.391666	-1.046783	1.781833
H	2.391991	3.027160	-0.837031
H	0.104382	-1.298672	-1.409262
H	0.028749	2.868272	-0.351591
H	5.166676	-0.940190	-0.170145
H	-1.787620	-0.418942	-0.656618
H	-4.367867	1.648679	0.222414
H	-8.431950	-1.689087	-1.103394
H	-7.725940	-0.284911	2.904540
H	-9.258101	-1.202111	1.184281

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	C19	1.723309
F2	C18	1.346970
F3	C18	1.336528
F4	C23	1.362128
F5	C27	1.335015
F6	C28	1.336585
F7	C32	1.328262
F8	C32	1.327383
F9	C32	1.320440
O10	C16	1.380623
O10	C18	1.362368
O11	C23	1.390208
O11	C32	1.352512
O12	C25	1.215586
O13	C26	1.216858
N14	C17	1.394695
N14	C25	1.346994
N14	H37	1.016596
N15	C26	1.359595
N15	H38	1.013344
N15	C25	1.401883
C16	C20	1.381578
C16	C19	1.388241
C17	C22	1.393326
C17	C21	1.395716
C18	C23	1.536158
C19	C21	1.378866
C20	H33	1.080993
C20	C22	1.385956
C21	H34	1.082995
C22	H35	1.076441
C23	H36	1.092652
C24	C26	1.489762
C24	C27	1.387209
C24	C28	1.386682
C27	C29	1.377683
C28	C30	1.378722
C29	C31	1.387672
C29	H39	1.081337
C30	C31	1.387065
C30	H40	1.081300
C31	H41	1.080982

Solvation input


CPCM Dielectric	-0.03915511Eh
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	-2322.90213894	Eh
Nuclear Repulsion	3562.11255739	Eh
Electronic Energy	-5885.01469633	Eh
One Electron Energy	-10291.63715201	Eh
Two Electron Energy	4406.62245568	Eh
Potential Energy	-4638.57287052	Eh
Kinetic Energy	2315.67073158	Eh
Virial Ratio	2.00312281
Dispersion correction	-0.021572656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.37052	36.79287	-3.57765
y	5.17275	-5.98499	-0.81224
z	-3.56436	3.87542	0.31106
μ [Debye]			9.35855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90213894	Eh
Final Single Point Energy	-2322.9237116
CPCM Dielectric	-0.03915511	Eh
Nuclear Repulsion	3562.11255739	Eh
Dispersion correction	-0.021572656	Eh

Report data

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