cyflufenamid_CONF456_water

Title:	cyflufenamid_CONF456_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402118
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF456_water
F	2.301892	0.611804	2.267548
F	-0.347569	-0.737285	-1.816699
F	1.168477	-1.048068	-3.303840
F	0.866535	-2.510292	-1.759873
F	4.666438	1.346336	1.251494
O	-0.776451	-2.245720	1.952621
O	0.126919	2.015593	0.018637
N	0.383276	-1.894958	1.323397
N	-0.716597	0.150779	1.007463
C	-1.960224	-3.896717	3.152179
C	-3.160903	-4.290917	2.346917
C	-2.432293	-5.318297	3.153757
C	-0.681520	-3.581006	2.448135
C	0.361575	-0.700362	0.879883
C	1.611083	-0.258685	0.209058
C	1.896045	-0.489433	-1.137724
C	2.563397	0.366746	0.984947
C	-0.806937	1.425568	0.523510
C	-2.169434	2.062288	0.674193
C	3.113862	-0.090401	-1.668731
C	0.897965	-1.194952	-2.006482
C	-2.524629	2.827089	-0.570409
C	3.779165	0.756550	0.455247
C	4.060968	0.535042	-0.872780
C	-2.548142	4.216278	-0.581950
C	-2.804951	2.136700	-1.748209
C	-2.848937	4.908072	-1.749418
C	-3.098657	2.824141	-2.915505
C	-3.120867	4.213924	-2.919225
H	-2.142573	-3.327319	4.057371
H	-3.057592	-4.323713	1.269078
H	-4.132383	-3.962865	2.692530
H	-1.834180	-6.051155	2.626067
H	-2.899946	-5.691470	4.055063
H	-0.516923	-4.275292	1.618100
H	0.170550	-3.659351	3.129711
H	-1.549261	-0.245650	1.423264
H	-2.119255	2.735794	1.534123
H	-2.931782	1.315737	0.901811
H	3.350956	-0.260393	-2.708743
H	5.011289	0.846637	-1.284421
H	-2.331256	4.763003	0.327860
H	-2.789998	1.052675	-1.751845
H	-2.866275	5.990187	-1.743586
H	-3.310250	2.275518	-3.824199
H	-3.350435	4.751201	-3.830177

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.331730
F2	C21	1.340459
F3	C21	1.333375
F4	C21	1.338627
F5	C23	1.330079
O6	C13	1.427422
O6	N8	1.365256
O7	C18	1.214542
N8	C14	1.274455
N9	C18	1.366550
N9	C14	1.379555
N9	H37	1.011620
C10	C12	1.497912
C10	H30	1.084822
C10	C11	1.498489
C10	C13	1.493464
C11	H31	1.083275
C11	C12	1.495785
C11	H32	1.082054
C12	H33	1.083179
C12	H34	1.081809
C13	H35	1.094570
C13	H36	1.093941
C14	C15	1.485380
C15	C17	1.378430
C15	C16	1.395804
C16	C21	1.499554
C16	C20	1.387182
C17	C23	1.382252
C18	C19	1.511461
C19	C22	1.503369
C19	H38	1.093439
C19	H39	1.091019
C20	H40	1.080155
C20	C24	1.386264
C22	C26	1.393711
C22	C25	1.389436
C23	C24	1.375549
C24	H41	1.081503
C25	H42	1.083375
C25	C27	1.389978
C26	C28	1.386152
C26	H43	1.084134
C27	C29	1.387168
C27	H44	1.082270
C28	C29	1.389965
C28	H45	1.082351
C29	H46	1.082221

Solvation input


CPCM Dielectric	-0.04029268Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65992079	Eh
Nuclear Repulsion	2874.67992497	Eh
Electronic Energy	-4406.33984576	Eh
One Electron Energy	-7819.97065262	Eh
Two Electron Energy	3413.63080686	Eh
Potential Energy	-3057.45348801	Eh
Kinetic Energy	1525.79356722	Eh
Virial Ratio	2.00384479
Dispersion correction	-0.021924339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.73306	32.58303	-1.15002
y	-5.32793	4.71189	-0.61604
z	11.32278	-10.84504	0.47774
μ [Debye]			3.53145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65992079	Eh
Final Single Point Energy	-1531.68184513
CPCM Dielectric	-0.04029268	Eh
Nuclear Repulsion	2874.67992497	Eh
Dispersion correction	-0.021924339	Eh

Report data

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