hexaconazole_CONF4_octanol

Title:	hexaconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208961
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF4_octanol
Cl	0.175566	0.528385	-2.367363
Cl	-3.641208	3.233567	0.148773
O	1.336407	-0.778049	1.916123
N	-0.335909	-2.292247	-0.041971
N	-0.765461	-2.581152	1.189269
N	-2.400516	-2.901075	-0.296603
C	1.181306	-0.444264	0.557664
C	2.473491	0.275569	0.148758
C	0.987274	-1.751284	-0.242780
C	3.740360	-0.573394	0.214692
C	-0.022566	0.498361	0.384280
C	4.990024	0.261934	-0.038621
C	-0.529167	0.957006	-0.834042
C	-0.681109	0.956683	1.525019
C	6.271113	-0.554754	0.032718
C	-1.633603	1.793209	-0.916784
C	-1.781746	1.793996	1.477329
C	-1.322647	-2.480286	-0.917052
C	-2.257660	2.202776	0.246239
C	-2.008891	-2.941510	0.988716
H	2.581606	1.139273	0.811946
H	2.367518	0.680380	-0.858693
H	1.718349	-2.485833	0.095617
H	1.133225	-1.620327	-1.310227
H	3.821081	-1.055914	1.192094
H	3.698667	-1.376700	-0.527771
H	5.035808	1.074565	0.692688
H	4.915916	0.740599	-1.019974
H	0.650350	-1.419296	2.160853
H	-0.321788	0.653678	2.497035
H	6.280199	-1.351679	-0.713511
H	7.150029	0.067296	-0.143168
H	6.391597	-1.021087	1.012658
H	-1.998612	2.116733	-1.881651
H	-2.257197	2.114272	2.394102
H	-1.211927	-2.307301	-1.976088
H	-2.652682	-3.246009	1.798971

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	C13	1.741102
Cl2	C19	1.728073
O3	C7	1.407437
O3	H29	0.970446
N4	C9	1.443530
N4	N5	1.335640
N4	C18	1.332208
N5	C20	1.310037
N6	C20	1.344266
N6	C18	1.312944
C7	C9	1.544882
C7	C11	1.538802
C7	C8	1.534635
C8	C10	1.526448
C8	H21	1.094300
C8	H22	1.090899
C9	H23	1.090204
C9	H24	1.085308
C10	C12	1.524336
C10	H26	1.094664
C10	H25	1.093003
C11	C13	1.396892
C11	C14	1.394641
C12	C15	1.520940
C12	H28	1.094379
C12	H27	1.094202
C13	C16	1.387754
C14	C17	1.383752
C14	H30	1.079694
C15	H33	1.091909
C15	H31	1.091801
C15	H32	1.091043
C16	C19	1.381960
C16	H34	1.081142
C17	C19	1.381730
C17	H35	1.081251
C18	H36	1.078768
C20	H37	1.078749

Solvation input


CPCM Dielectric	-0.01972286Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.71704730	Eh
Nuclear Repulsion	1876.41839389	Eh
Electronic Energy	-3580.13544119	Eh
One Electron Energy	-6064.60312136	Eh
Two Electron Energy	2484.46768017	Eh
Potential Energy	-3402.67787597	Eh
Kinetic Energy	1698.96082867	Eh
Virial Ratio	2.00279949
Dispersion correction	-0.020495164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.64634	-38.48875	1.15760
y	-12.14449	12.05021	-0.09428
z	6.98648	-7.43092	-0.44444
μ [Debye]			3.16088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.7170473	Eh
Final Single Point Energy	-1703.73754247
CPCM Dielectric	-0.01972286	Eh
Nuclear Repulsion	1876.41839389	Eh
Dispersion correction	-0.020495164	Eh

Report data

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