tetraconazole_CONF308_water

Title:	tetraconazole_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205945
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_CONF308_water
Cl	-1.438025	0.067352	-2.338571
Cl	-3.045407	3.305356	1.588661
F	3.516228	0.517548	1.258389
F	4.390170	-0.853449	-0.158355
F	5.138590	1.698036	-0.576368
F	3.057065	2.338318	-0.730142
O	2.249559	-0.259243	-0.410920
N	-1.819545	-2.799661	0.133610
N	-2.737771	-2.483315	1.050514
N	-3.710849	-2.866093	-0.935176
C	0.217655	-1.451951	-0.171457
C	-0.404363	-2.727664	0.409728
C	1.672041	-1.385869	0.257838
C	-0.572445	-0.231954	0.231190
C	-1.360501	0.492450	-0.657923
C	-0.587296	0.178822	1.561819
C	3.470523	0.138368	-0.043543
C	-2.122613	1.580646	-0.256121
C	-1.333678	1.258192	1.997089
C	-2.412532	-3.009798	-1.041671
C	-2.098813	1.952700	1.074775
C	3.897729	1.301580	-0.937281
C	-3.848683	-2.542523	0.364078
H	0.209595	-1.551499	-1.257988
H	0.082826	-3.603971	-0.016780
H	-0.280961	-2.777486	1.490354
H	1.761933	-1.288617	1.341853
H	2.182253	-2.303355	-0.043163
H	-0.004706	-0.365592	2.294533
H	-2.722027	2.124350	-0.972748
H	-1.320968	1.546457	3.038719
H	-1.868933	-3.282341	-1.932214
H	3.892724	1.028379	-1.992518
H	-4.804769	-2.349809	0.824761

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	1.735309
Cl2	C21	1.729103
F3	C17	1.356795
F4	C17	1.357436
F5	C22	1.351729
F6	C22	1.350721
O7	C13	1.431800
O7	C17	1.335595
N8	C12	1.443664
N8	N9	1.335637
N8	C20	1.333070
N9	C23	1.307221
N10	C23	1.346015
N10	C20	1.310580
C11	C12	1.533664
C11	C13	1.517860
C11	C14	1.508236
C11	H24	1.091112
C12	H25	1.089576
C12	H26	1.088790
C13	H28	1.092107
C13	H27	1.092075
C14	C16	1.392670
C14	C15	1.391515
C15	C18	1.387959
C16	C19	1.382601
C16	H29	1.082898
C17	C22	1.527853
C18	C21	1.382127
C18	H30	1.080956
C19	C21	1.385076
C19	H31	1.080857
C20	H32	1.078354
C22	H33	1.090041
C23	H34	1.078642

Solvation input


CPCM Dielectric	-0.03751782Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43231938	Eh
Nuclear Repulsion	2362.57222387	Eh
Electronic Energy	-4424.00454325	Eh
One Electron Energy	-7537.24561785	Eh
Two Electron Energy	3113.24107459	Eh
Potential Energy	-4117.31809913	Eh
Kinetic Energy	2055.88577975	Eh
Virial Ratio	2.00269788
Dispersion correction	-0.019250563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.59185	13.03293	1.44108
y	-20.09067	18.35302	-1.73764
z	3.76773	-3.95869	-0.19096
μ [Debye]			5.75849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43231938	Eh
Final Single Point Energy	-2061.45156995
CPCM Dielectric	-0.03751782	Eh
Nuclear Repulsion	2362.57222387	Eh
Dispersion correction	-0.019250563	Eh

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