cyflufenamid_CONF115_water

Title:	cyflufenamid_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402224
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_CONF115_water
F	1.222733	0.936560	1.814698
F	1.206431	-1.052712	-2.797904
F	3.198118	-1.828771	-3.028751
F	1.767698	-2.894438	-1.840339
F	3.829827	1.312564	2.293835
O	-1.598930	-1.712509	-0.072943
O	0.997814	1.939642	-1.513468
N	-0.245579	-1.647813	0.112296
N	-0.565751	0.528770	-0.662287
C	-2.307812	-2.531414	2.103609
C	-3.399465	-1.617018	2.568027
C	-3.501051	-3.089345	2.817217
C	-2.165436	-2.808172	0.639200
C	0.226001	-0.519036	-0.248541
C	1.688637	-0.339171	-0.090732
C	2.642826	-0.893490	-0.945004
C	2.121535	0.394849	0.993782
C	-0.156796	1.708394	-1.213712
C	-1.275241	2.694484	-1.480315
C	3.993490	-0.709636	-0.689333
C	2.206012	-1.670095	-2.151612
C	-2.414093	2.619519	-0.502731
C	3.468530	0.587095	1.239270
C	4.411510	0.032844	0.404578
C	-3.604835	1.978659	-0.833085
C	-2.266494	3.148122	0.778710
C	-4.626654	1.859148	0.101205
C	-3.286464	3.034527	1.710425
C	-4.469414	2.386051	1.374699
H	-1.381570	-2.503609	2.667279
H	-4.048524	-1.178757	1.818606
H	-3.193258	-0.969100	3.410032
H	-4.217974	-3.655300	2.234684
H	-3.363380	-3.452186	3.827415
H	-3.146055	-2.954028	0.182131
H	-1.572017	-3.708502	0.458201
H	-1.559033	0.409232	-0.502483
H	-1.630803	2.500755	-2.497324
H	-0.828115	3.688746	-1.488576
H	4.746709	-1.132143	-1.337946
H	5.464536	0.183387	0.599950
H	-3.732242	1.566798	-1.827223
H	-1.344204	3.649553	1.047521
H	-5.545984	1.356480	-0.169644
H	-3.158651	3.450430	2.701271
H	-5.264009	2.293925	2.103319

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	1.332366
F2	C21	1.340902
F3	C21	1.333726
F4	C21	1.337171
F5	C23	1.330018
O6	C13	1.424273
O6	N8	1.367501
O7	C18	1.215094
N8	C14	1.275433
N9	C18	1.364854
N9	C14	1.376937
N9	H37	1.013132
C10	H30	1.084630
C10	C11	1.497835
C10	C12	1.498113
C10	C13	1.497117
C11	H32	1.082262
C11	C12	1.496717
C11	H31	1.083966
C12	H33	1.083341
C12	H34	1.082177
C13	H36	1.093390
C13	H35	1.091696
C14	C15	1.482079
C15	C16	1.395538
C15	C17	1.379259
C16	C20	1.386890
C16	C21	1.499942
C17	C23	1.382613
C18	C19	1.514718
C19	H39	1.090205
C19	C22	1.502756
C19	H38	1.094652
C20	C24	1.386600
C20	H40	1.080069
C22	C25	1.392014
C22	C26	1.394022
C23	C24	1.375906
C24	H41	1.081525
C25	C27	1.389710
C25	H42	1.083592
C26	C28	1.386122
C26	H43	1.083656
C27	C29	1.387133
C27	H44	1.082221
C28	H45	1.082168
C28	C29	1.390181
C29	H46	1.082015

Solvation input


CPCM Dielectric	-0.03542798Eh
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	-1531.65974739	Eh
Nuclear Repulsion	2942.42228609	Eh
Electronic Energy	-4474.08203348	Eh
One Electron Energy	-7955.25142730	Eh
Two Electron Energy	3481.16939382	Eh
Potential Energy	-3057.45712269	Eh
Kinetic Energy	1525.79737530	Eh
Virial Ratio	2.00384217
Dispersion correction	-0.024183511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.25151	40.91748	-1.33403
y	2.95532	-2.93558	0.01975
z	15.91066	-15.17629	0.73438
μ [Debye]			3.87100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65974739	Eh
Final Single Point Energy	-1531.68393091
CPCM Dielectric	-0.03542798	Eh
Nuclear Repulsion	2942.42228609	Eh
Dispersion correction	-0.024183511	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License