tetraconazole_CONF539_octanol

Title:	tetraconazole_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206079
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_CONF539_octanol
Cl	-0.374473	0.523093	-2.068319
Cl	-3.376754	3.444146	1.244195
F	4.306227	-0.394604	0.684211
F	3.188008	-0.791007	-1.117576
F	2.669271	1.872123	-1.432124
F	4.795626	1.414193	-1.232719
O	2.138193	0.124227	0.630910
N	-1.694225	-2.870910	0.301711
N	-2.814363	-2.720466	1.009845
N	-3.294824	-3.286272	-1.101447
C	0.222225	-1.318567	0.377607
C	-0.394543	-2.626223	0.881642
C	1.547239	-1.095283	1.096510
C	-0.693965	-0.133788	0.557603
C	-1.005362	0.751700	-0.470323
C	-1.245329	0.134674	1.808714
C	3.271751	0.064105	-0.068779
C	-1.830663	1.850690	-0.273788
C	-2.065577	1.223252	2.040059
C	-1.994215	-3.203187	-0.955839
C	-2.352637	2.075277	0.986347
C	3.621065	1.466934	-0.565045
C	-3.747319	-2.978211	0.129121
H	0.440092	-1.454983	-0.682783
H	0.264609	-3.458759	0.634157
H	-0.523587	-2.629600	1.962546
H	1.397970	-0.978966	2.171128
H	2.207556	-1.952936	0.951839
H	-1.028494	-0.522923	2.641145
H	-2.056137	2.519434	-1.092694
H	-2.473077	1.399079	3.025730
H	-1.247422	-3.379922	-1.714357
H	3.698613	2.182620	0.254295
H	-4.794877	-2.951748	0.386040

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	1.733169
Cl2	C21	1.728902
F3	C17	1.359246
F4	C17	1.355804
F5	C22	1.349784
F6	C22	1.352096
O7	C13	1.432904
O7	C17	1.333467
N8	C12	1.444079
N8	C20	1.334854
N8	N9	1.333715
N9	C23	1.308631
N10	C23	1.346830
N10	C20	1.311369
C11	C12	1.531149
C11	C13	1.523922
C11	C14	1.508477
C11	H24	1.091101
C12	H25	1.090342
C12	H26	1.088585
C13	H28	1.092024
C13	H27	1.091153
C14	C16	1.393324
C14	C15	1.392009
C15	C18	1.388354
C16	C19	1.382508
C16	H29	1.082771
C17	C22	1.528473
C18	C21	1.382330
C18	H30	1.081048
C19	C21	1.385157
C19	H31	1.080980
C20	H32	1.079020
C22	H33	1.090660
C23	H34	1.078928

Solvation input


CPCM Dielectric	-0.03182748Eh
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	-2061.44020145	Eh
Nuclear Repulsion	2378.77959516	Eh
Electronic Energy	-4440.21979661	Eh
One Electron Energy	-7569.77505986	Eh
Two Electron Energy	3129.55526325	Eh
Potential Energy	-4117.29964609	Eh
Kinetic Energy	2055.85944464	Eh
Virial Ratio	2.00271456
Dispersion correction	-0.019264597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.61050	13.82800	1.21750
y	-17.86741	17.18039	-0.68703
z	11.99487	-10.16836	1.82651
μ [Debye]			5.84640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44020145	Eh
Final Single Point Energy	-2061.45946604
CPCM Dielectric	-0.03182748	Eh
Nuclear Repulsion	2378.77959516	Eh
Dispersion correction	-0.019264597	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License