flutriafol_CONF6_gas

Title:	flutriafol_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437263
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF6_gas
F	-0.660069	0.897135	-1.997375
F	5.569138	-0.417930	-0.121910
O	-0.264854	-0.998351	1.802383
N	-1.996516	-1.556332	-0.544784
N	-2.683154	-1.763502	0.584221
N	-4.088321	-1.450911	-1.125053
C	-0.027824	-0.486567	0.518242
C	-0.554571	-1.510092	-0.520000
C	1.485105	-0.412591	0.355817
C	-0.697163	0.883058	0.371505
C	2.135038	0.666088	-0.230491
C	2.255799	-1.490259	0.791452
C	-0.989726	1.500491	-0.836991
C	-1.029794	1.598305	1.520286
C	3.512562	0.673262	-0.395360
C	3.630701	-1.502111	0.630712
C	-1.593755	2.738770	-0.931112
C	-1.630776	2.844865	1.458826
C	-2.853091	-1.365268	-1.554019
C	4.241198	-0.415842	0.033857
C	-1.919993	3.416911	0.230566
C	-3.932396	-1.690826	0.188667
H	-0.201573	-1.297071	-1.523475
H	-0.172536	-2.494593	-0.243318
H	1.582082	1.538702	-0.547100
H	1.782947	-2.330594	1.281259
H	-0.806532	1.161880	2.482928
H	-1.189967	-1.294438	1.836471
H	4.011507	1.520839	-0.845335
H	4.223346	-2.339778	0.973212
H	-1.798691	3.158420	-1.906828
H	-1.873953	3.366922	2.374080
H	-2.538708	-1.174001	-2.567860
H	-2.394786	4.386832	0.170910
H	-4.755263	-1.814427	0.874789

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	C13	1.348778
F2	C20	1.337046
O3	C7	1.402542
O3	H28	0.971938
N4	C19	1.337453
N4	N5	1.337551
N4	C8	1.442899
N5	C22	1.312383
N6	C22	1.344519
N6	C19	1.310397
C7	C10	1.531476
C7	C9	1.523420
C7	C8	1.550165
C8	H24	1.091671
C8	H23	1.084872
C9	C11	1.389143
C9	C12	1.394674
C10	C14	1.393528
C10	C13	1.388265
C11	C15	1.387374
C11	H25	1.080489
C12	H26	1.081510
C12	C16	1.384317
C13	C17	1.380958
C14	H27	1.080274
C14	C18	1.385232
C15	H29	1.081578
C15	C20	1.378871
C16	H30	1.081767
C16	C20	1.381638
C17	C21	1.384125
C17	H31	1.081724
C18	C21	1.385462
C18	H32	1.081373
C19	H33	1.078561
C21	H34	1.081542
C22	H35	1.078495

Total SCF energy

	Value	Units
Total Energy	-1056.77715336	Eh
Nuclear Repulsion	1810.49396042	Eh
Electronic Energy	-2867.27111378	Eh
One Electron Energy	-5039.41289157	Eh
Two Electron Energy	2172.14177779	Eh
Potential Energy	-2109.39276500	Eh
Kinetic Energy	1052.61561164	Eh
Virial Ratio	2.00395352
Dispersion correction	-0.018762923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.01053	7.90993	-0.10060
y	1.95729	-1.55173	0.40557
z	4.35830	-4.54497	-0.18667
μ [Debye]			1.16328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77715336	Eh
Final Single Point Energy	-1056.79591629
Nuclear Repulsion	1810.49396042	Eh
Dispersion correction	-0.018762923	Eh

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