triflumizole_E_CONF63_octanol

Title:	triflumizole_E_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211524
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF63_octanol
Cl	-5.333961	1.229574	-0.445033
F	-2.086781	-1.790039	2.181808
F	-0.820142	-2.626580	0.664859
F	-0.154489	-0.931135	1.809748
O	2.380735	1.979730	0.161454
N	2.495073	-0.478655	-1.257769
N	0.242294	-0.584804	-1.057042
N	4.594610	-0.782066	-1.860170
C	1.272693	0.142935	-0.996201
C	1.308575	1.620904	-0.653151
C	2.308638	1.477207	1.484553
C	-1.044023	-0.099923	-0.873112
C	3.524615	1.951077	2.250887
C	-1.825899	-0.548554	0.199247
C	-1.623975	0.751957	-1.811050
C	-3.141774	-0.130177	0.333345
C	2.687545	-1.843994	-1.343975
C	3.512437	1.442947	3.684348
C	3.692007	0.105123	-1.585313
C	-1.224838	-1.475049	1.211359
C	-2.938061	1.163938	-1.686332
C	-3.688936	0.721194	-0.611123
C	3.982829	-2.003041	-1.703695
H	0.347728	1.889494	-0.197809
H	1.393849	2.198305	-1.577975
H	2.281542	0.379479	1.486174
H	1.387449	1.826734	1.970122
H	4.427880	1.602311	1.743201
H	3.556379	3.043718	2.244617
H	-1.042591	1.081169	-2.662453
H	-3.747088	-0.462104	1.164948
H	1.902652	-2.548123	-1.131774
H	3.492161	0.352192	3.724091
H	4.402178	1.771494	4.221682
H	2.644144	1.810185	4.234407
H	3.837250	1.171184	-1.619113
H	-3.367014	1.824310	-2.427495
H	4.514684	-2.928116	-1.861052

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	C22	1.729781
F2	C20	1.335641
F3	C20	1.337335
F4	C20	1.341476
O5	C11	1.417151
O5	C10	1.393508
N6	C9	1.396068
N6	C17	1.381531
N6	C19	1.371398
N7	C12	1.386922
N7	C9	1.262944
N8	C23	1.374606
N8	C19	1.295123
C9	C10	1.517683
C10	H24	1.096679
C10	H25	1.093601
C11	C13	1.513414
C11	H27	1.098424
C11	H26	1.098064
C12	C14	1.400912
C12	C15	1.393475
C13	C18	1.520906
C13	H28	1.093284
C13	H29	1.093121
C14	C20	1.498011
C14	C16	1.387281
C15	C21	1.382789
C15	H30	1.082255
C16	C22	1.384283
C16	H31	1.080807
C17	C23	1.353682
C17	H32	1.075585
C18	H33	1.091667
C18	H35	1.091495
C18	H34	1.090096
C19	H36	1.076440
C21	C22	1.384164
C21	H37	1.081395
C23	H38	1.078608

Solvation input


CPCM Dielectric	-0.02315824Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97952320	Eh
Nuclear Repulsion	2150.80072532	Eh
Electronic Energy	-3730.78024852	Eh
One Electron Energy	-6443.23885722	Eh
Two Electron Energy	2712.45860870	Eh
Potential Energy	-3154.89978178	Eh
Kinetic Energy	1574.92025858	Eh
Virial Ratio	2.00321239
Dispersion correction	-0.019068144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.45110	-35.45138	-1.00028
y	15.52305	-14.14509	1.37796
z	4.97089	-5.01602	-0.04513
μ [Debye]			4.32954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9795232	Eh
Final Single Point Energy	-1579.99859135
CPCM Dielectric	-0.02315824	Eh
Nuclear Repulsion	2150.80072532	Eh
Dispersion correction	-0.019068144	Eh

Report data

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