tetraconazole_CONF833_water

Title:	tetraconazole_CONF833_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433078
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF833_water
Cl	-0.971579	0.669112	-2.674576
Cl	-4.737047	3.279396	0.070142
F	3.955411	1.321728	0.054631
F	3.632803	0.047279	1.765133
F	5.886852	-0.565131	0.422274
F	4.767693	-0.835465	-1.432603
O	2.442154	-0.314014	-0.090540
N	-1.098266	-2.347449	0.951215
N	-1.218416	-3.168409	-0.093607
N	-3.025461	-3.311944	1.229012
C	0.060400	-0.379103	0.025943
C	0.040260	-1.472074	1.094779
C	1.292807	0.504360	0.176626
C	-1.159177	0.509618	0.034663
C	-1.691244	1.037094	-1.141847
C	-1.771396	0.892710	1.225287
C	3.625005	0.055986	0.407138
C	-2.787897	1.884505	-1.146909
C	-2.868025	1.737374	1.256198
C	-2.181787	-2.437645	1.721475
C	-3.369512	2.223890	0.061745
C	4.688519	-0.924441	-0.085944
C	-2.382998	-3.723675	0.121184
H	0.124622	-0.878416	-0.943159
H	0.943059	-2.075677	1.018750
H	0.018750	-1.063630	2.104357
H	1.259541	1.324066	-0.542809
H	1.331659	0.933296	1.181050
H	-1.384566	0.536300	2.170858
H	-3.175985	2.272930	-2.078015
H	-3.317545	2.009401	2.200512
H	-2.305472	-1.869503	2.629745
H	4.459975	-1.951292	0.199943
H	-2.786552	-4.464345	-0.551024

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	1.732797
Cl2	C21	1.727517
F3	C17	1.354818
F4	C17	1.358045
F5	C22	1.350330
F6	C22	1.351916
O7	C13	1.436006
O7	C17	1.335560
N8	C20	1.332461
N8	N9	1.334191
N8	C12	1.443306
N9	C23	1.307940
N10	C20	1.310994
N10	C23	1.345200
C11	C13	1.523824
C11	H24	1.092061
C11	C12	1.528856
C11	C14	1.509062
C12	H25	1.088652
C12	H26	1.089283
C13	H28	1.092869
C13	H27	1.091151
C14	C15	1.394813
C14	C16	1.392536
C15	C18	1.385922
C16	H29	1.082021
C16	C19	1.384561
C17	C22	1.528211
C18	H30	1.080946
C18	C21	1.383583
C19	H31	1.080646
C19	C21	1.383801
C20	H32	1.078442
C22	H33	1.090132
C23	H34	1.078569

Solvation input


CPCM Dielectric	-0.03496065Eh
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	-2061.43324812	Eh
Nuclear Repulsion	2291.03638564	Eh
Electronic Energy	-4352.46963376	Eh
One Electron Energy	-7393.30037311	Eh
Two Electron Energy	3040.83073935	Eh
Potential Energy	-4117.30659588	Eh
Kinetic Energy	2055.87334776	Eh
Virial Ratio	2.00270440
Dispersion correction	-0.017882326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78240	13.90128	0.11888
y	-10.27367	10.74398	0.47030
z	9.65390	-8.03270	1.62120
μ [Debye]			4.30129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43324812	Eh
Final Single Point Energy	-2061.45113044
CPCM Dielectric	-0.03496065	Eh
Nuclear Repulsion	2291.03638564	Eh
Dispersion correction	-0.017882326	Eh

Report data

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