diniconazole_E_CONF9_octanol

Title:	diniconazole_E_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438178
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF9_octanol
Cl	1.330501	-1.749304	2.343746
Cl	5.519069	0.428819	-0.190933
O	-1.761581	1.661022	1.299627
N	-2.608616	-0.844886	-0.056017
N	-3.546939	-0.444001	0.812153
N	-4.320341	-2.121580	-0.442504
C	-1.897696	2.067520	-1.130918
C	-1.272041	1.260893	0.039999
C	-1.568714	3.543715	-0.884018
C	-3.416798	1.929765	-1.251773
C	-1.253403	1.642701	-2.449097
C	-1.322178	-0.249591	-0.073622
C	-0.275318	-1.074621	-0.086328
C	1.140081	-0.674944	-0.126703
C	-3.090004	-1.850425	-0.799721
C	1.980613	-0.963990	0.948288
C	1.709866	-0.054707	-1.234764
C	-4.553104	-1.236001	0.545390
C	3.324160	-0.630878	0.943968
C	3.049940	0.293353	-1.268363
C	3.844622	0.003009	-0.172558
H	-0.208987	1.519774	0.044060
H	-1.902973	4.153620	-1.725378
H	-2.055692	3.927760	0.012474
H	-0.493523	3.704258	-0.773462
H	-3.782004	2.638140	-1.998358
H	-3.935522	2.160315	-0.320647
H	-3.734259	0.941912	-1.586269
H	-1.412467	0.586001	-2.675129
H	-0.178486	1.831086	-2.450337
H	-1.675830	2.214156	-3.277520
H	-0.459873	-2.142950	-0.022803
H	-2.631757	1.258172	1.435507
H	-2.522153	-2.326599	-1.583224
H	1.095820	0.144251	-2.101335
H	-5.485531	-1.172601	1.083486
H	3.949690	-0.858693	1.795782
H	3.463137	0.777544	-2.142160

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	C16	1.728198
Cl2	C21	1.727838
O3	H33	0.968482
O3	C8	1.409402
N4	C12	1.417607
N4	N5	1.339731
N4	C15	1.340126
N5	C18	1.307973
N6	C18	1.346983
N6	C15	1.309526
C7	C9	1.532430
C7	C10	1.530115
C7	C11	1.527475
C7	C8	1.553428
C8	C12	1.515581
C8	H22	1.094130
C9	H24	1.090108
C9	H23	1.091604
C9	H25	1.092718
C10	H26	1.092044
C10	H27	1.090515
C10	H28	1.090194
C11	H30	1.091301
C11	H31	1.091462
C11	H29	1.092248
C12	C13	1.332949
C13	H32	1.086012
C13	C14	1.471301
C14	C17	1.391815
C14	C16	1.394865
C15	H34	1.078459
C16	C19	1.384233
C17	H35	1.080547
C17	C20	1.384945
C18	H36	1.078419
C19	H37	1.081099
C19	C21	1.385397
C20	H38	1.081061
C20	C21	1.384416

Solvation input


CPCM Dielectric	-0.02301126Eh
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	-1741.79914145	Eh
Nuclear Repulsion	1963.52853634	Eh
Electronic Energy	-3705.32767780	Eh
One Electron Energy	-6288.89759303	Eh
Two Electron Energy	2583.56991524	Eh
Potential Energy	-3478.69688701	Eh
Kinetic Energy	1736.89774555	Eh
Virial Ratio	2.00282193
Dispersion correction	-0.022280887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99264	30.42049	0.42785
y	19.95337	-20.03980	-0.08643
z	-18.18841	16.57757	-1.61084
μ [Debye]			4.24208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79914145	Eh
Final Single Point Energy	-1741.82142234
CPCM Dielectric	-0.02301126	Eh
Nuclear Repulsion	1963.52853634	Eh
Dispersion correction	-0.022280887	Eh

Report data

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