tetraconazole_CONF123_octanol

Title:	tetraconazole_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206206
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF123_octanol
Cl	-1.202527	0.546231	-2.896135
Cl	-3.484986	3.256571	1.105972
F	4.195506	-0.986695	0.135428
F	3.119381	0.032829	-1.431018
F	4.974177	1.582262	-0.213133
F	4.023371	1.265640	1.726879
O	2.120134	-0.276466	0.548399
N	-1.614946	-2.629567	-0.049895
N	-1.306749	-3.068702	1.171413
N	-3.501636	-2.657224	1.020025
C	0.235862	-1.116514	-0.752033
C	-0.605884	-2.373138	-1.046641
C	1.373432	-1.452954	0.204652
C	-0.649465	0.012957	-0.286993
C	-1.363190	0.801759	-1.187173
C	-0.857924	0.267991	1.066984
C	3.266946	-0.021758	-0.080403
C	-2.233208	1.801058	-0.778317
C	-1.721351	1.254437	1.509407
C	-2.923492	-2.377955	-0.123119
C	-2.402813	2.017193	0.577105
C	3.795992	1.330375	0.397292
C	-2.468409	-3.072591	1.776707
H	0.687259	-0.845208	-1.708060
H	-1.119733	-2.256210	-1.998672
H	0.033218	-3.252138	-1.136392
H	1.016321	-1.866771	1.146384
H	2.009723	-2.213958	-0.251279
H	-0.342686	-0.317415	1.815951
H	-2.768958	2.394042	-1.506419
H	-1.856834	1.419773	2.569181
H	-3.402389	-2.008795	-1.017038
H	3.094906	2.138697	0.185589
H	-2.575878	-3.391129	2.802005

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	C15	1.735413
Cl2	C21	1.728252
F3	C17	1.356433
F4	C17	1.359749
F5	C22	1.350624
F6	C22	1.350442
O7	C13	1.435218
O7	C17	1.332459
N8	C12	1.441341
N8	C20	1.334527
N8	N9	1.333948
N9	C23	1.309905
N10	C23	1.346349
N10	C20	1.311114
C11	C12	1.540920
C11	C13	1.523976
C11	C14	1.508566
C11	H24	1.091492
C12	H26	1.090480
C12	H25	1.088153
C13	H28	1.091726
C13	H27	1.088867
C14	C15	1.393534
C14	C16	1.393467
C15	C18	1.386612
C16	C19	1.383590
C16	H29	1.081259
C17	C22	1.528511
C18	C21	1.382986
C18	H30	1.081106
C19	C21	1.383970
C19	H31	1.081116
C20	H32	1.079219
C22	H33	1.090745
C23	H34	1.079005

Solvation input


CPCM Dielectric	-0.02645065Eh
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	-2061.44038379	Eh
Nuclear Repulsion	2368.15026611	Eh
Electronic Energy	-4429.59064990	Eh
One Electron Energy	-7547.87574436	Eh
Two Electron Energy	3118.28509446	Eh
Potential Energy	-4117.29861464	Eh
Kinetic Energy	2055.85823085	Eh
Virial Ratio	2.00271524
Dispersion correction	-0.019854876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76766	13.52766	-0.24000
y	-16.51902	16.14027	-0.37875
z	3.11184	-4.15784	-1.04600
μ [Debye]			2.89271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44038379	Eh
Final Single Point Energy	-2061.46023866
CPCM Dielectric	-0.02645065	Eh
Nuclear Repulsion	2368.15026611	Eh
Dispersion correction	-0.019854876	Eh

Report data

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