flutriafol_CONF8_gas

Title:	flutriafol_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437262
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_CONF8_gas
F	-0.150203	1.917353	-1.675887
F	4.599753	-1.434671	-0.506994
O	-1.022481	-0.228837	1.867053
N	-1.750698	-1.761280	-0.528841
N	-1.669292	-2.551013	0.546204
N	-1.753406	-3.790999	-1.309356
C	-0.690902	0.199164	0.575830
C	-1.767037	-0.320117	-0.404570
C	0.726104	-0.259418	0.224810
C	-0.752046	1.725120	0.600926
C	1.678690	-0.263069	1.241647
C	1.124272	-0.655893	-1.046276
C	-0.465223	2.508738	-0.509775
C	-1.088138	2.405741	1.769039
C	2.985557	-0.652149	1.004704
C	2.427024	-1.057997	-1.301653
C	-0.495566	3.888031	-0.490585
C	-1.124085	3.791134	1.816889
C	-1.798943	-2.521818	-1.628128
C	3.341230	-1.049330	-0.269463
C	-0.826977	4.535979	0.687851
C	-1.669815	-3.758066	0.031949
H	-2.739894	0.000877	-0.026894
H	-1.650361	0.089954	-1.404707
H	1.395722	0.040175	2.240140
H	0.430530	-0.662405	-1.874584
H	-1.321233	1.837659	2.656592
H	-1.145240	-1.192631	1.832984
H	3.718575	-0.651435	1.800220
H	2.725707	-1.373059	-2.292214
H	-0.259365	4.438258	-1.391449
H	-1.386139	4.285830	2.742208
H	-1.868162	-2.114382	-2.625357
H	-0.852671	5.616807	0.717687
H	-1.606853	-4.640242	0.648890

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	1.344913
F2	C20	1.337456
O3	H28	0.972178
O3	C7	1.400138
N4	C8	1.446603
N4	C19	1.337601
N4	N5	1.336423
N5	C22	1.312035
N6	C22	1.344311
N6	C19	1.309393
C7	C9	1.530169
C7	C10	1.527387
C7	C8	1.545608
C8	H24	1.087219
C8	H23	1.091846
C9	C11	1.393338
C9	C12	1.389745
C10	C13	1.389238
C10	C14	1.393087
C11	H25	1.081210
C11	C15	1.383989
C12	C16	1.387108
C12	H26	1.080470
C13	C17	1.379760
C14	C18	1.386685
C14	H27	1.079259
C15	C20	1.381216
C15	H29	1.081740
C16	H30	1.081521
C16	C20	1.378863
C17	C21	1.385056
C17	H31	1.081710
C18	C21	1.384844
C18	H32	1.081486
C19	H33	1.079473
C21	H34	1.081545
C22	H35	1.078339

Total SCF energy

	Value	Units
Total Energy	-1056.77586484	Eh
Nuclear Repulsion	1807.76272329	Eh
Electronic Energy	-2864.53858814	Eh
One Electron Energy	-5034.06319592	Eh
Two Electron Energy	2169.52460779	Eh
Potential Energy	-2109.39195282	Eh
Kinetic Energy	1052.61608798	Eh
Virial Ratio	2.00395185
Dispersion correction	-0.018462260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.80125	8.15175	-0.64949
y	4.82885	-3.77424	1.05462
z	4.84465	-4.93301	-0.08836
μ [Debye]			3.15620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77586484	Eh
Final Single Point Energy	-1056.7943271
Nuclear Repulsion	1807.76272329	Eh
Dispersion correction	-0.018462260	Eh

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