Transfluthrin_CONF30_gas

Title:	Transfluthrin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407555
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF30_gas
Cl	-4.244696	-1.864580	1.905051
Cl	-5.367806	0.791951	1.906230
F	4.166926	0.083324	-2.214385
F	1.775901	-0.045697	1.825599
F	3.410038	1.835546	2.850681
F	5.797187	1.950641	-1.184589
O	0.770295	-0.456017	-1.014123
O	-0.254069	-2.443277	-1.008935
C	-2.640957	-0.853729	-2.248670
C	-1.525977	-0.436299	-1.314782
C	-2.844006	-0.963381	-0.767756
C	-2.554303	-2.134490	-3.043564
C	-3.303861	0.265804	-3.017133
C	-3.721313	-0.055403	-0.019865
C	-0.305965	-1.246467	-1.102959
C	-4.354282	-0.346926	1.110261
C	2.016460	-1.091814	-0.745187
C	2.939442	-0.039616	-0.210403
C	3.968985	0.498672	-0.965176
C	2.762263	0.441954	1.079707
C	3.598496	1.407952	1.606010
C	4.809540	1.465339	-0.438617
C	4.629229	1.927534	0.847953
H	-1.368123	0.633211	-1.235880
H	-2.782293	-1.973703	-0.379967
H	-2.138651	-2.961636	-2.475139
H	-3.553002	-2.422893	-3.375064
H	-1.938616	-1.995275	-3.933860
H	-4.348640	0.026492	-3.221133
H	-3.276388	1.222922	-2.497379
H	-2.802599	0.409631	-3.975260
H	-3.872024	0.944525	-0.407007
H	2.412378	-1.540541	-1.656473
H	1.892260	-1.895370	-0.017764
H	5.284900	2.683843	1.257295

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	C16	1.716675
Cl2	C16	1.719837
F3	C19	1.331247
F4	C20	1.329311
F5	C21	1.329496
F6	C22	1.329451
O7	C17	1.424602
O7	C15	1.338297
O8	C15	1.201619
C9	C10	1.513134
C9	C11	1.498786
C9	C12	1.509872
C9	C13	1.511070
C10	H24	1.083972
C10	C11	1.521267
C10	C15	1.479754
C11	H25	1.083946
C11	C14	1.467458
C12	H26	1.086298
C12	H27	1.091086
C12	H28	1.091365
C13	H30	1.089483
C13	H29	1.091077
C13	H31	1.090852
C14	H32	1.082797
C14	C16	1.327712
C17	H34	1.090996
C17	C18	1.498336
C17	H33	1.090206
C18	C20	1.388411
C18	C19	1.385422
C19	C22	1.385006
C20	C21	1.381822
C21	C23	1.380951
C22	C23	1.378912
C23	H35	1.081420

Total SCF energy

	Value	Units
Total Energy	-2049.15254531	Eh
Nuclear Repulsion	2182.06024849	Eh
Electronic Energy	-4231.21279381	Eh
One Electron Energy	-7160.28265225	Eh
Two Electron Energy	2929.06985844	Eh
Potential Energy	-4092.72792130	Eh
Kinetic Energy	2043.57537598	Eh
Virial Ratio	2.00272912
Dispersion correction	-0.015805622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.33994	16.64861	0.30867
y	-8.15961	8.76724	0.60763
z	-26.81320	26.07341	-0.73979
μ [Debye]			2.55672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15254531	Eh
Final Single Point Energy	-2049.16835094
Nuclear Repulsion	2182.06024849	Eh
Dispersion correction	-0.015805622	Eh

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