hexaconazole_CONF16_octanol

Title:	hexaconazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208965
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_CONF16_octanol
Cl	-0.363210	0.608629	-2.344874
Cl	-1.923243	5.044660	0.119158
O	0.158960	-0.891624	1.974383
N	-0.591047	-3.014042	0.055462
N	-0.213362	-3.591586	1.200336
N	-0.007614	-5.029586	-0.495696
C	0.051699	-0.675868	0.585343
C	1.432157	-0.901161	-0.061356
C	-1.020807	-1.633962	0.019544
C	2.472499	0.142529	0.327621
C	-0.453574	0.757447	0.409269
C	3.869624	-0.172323	-0.202342
C	-0.657034	1.391075	-0.819568
C	-0.731655	1.522425	1.542506
C	4.478844	-1.450930	0.355512
C	-1.109058	2.699534	-0.917502
C	-1.178321	2.830815	1.476138
C	-0.459106	-3.882088	-0.946846
C	-1.365424	3.413500	0.237341
C	0.128666	-4.798664	0.821314
H	1.354592	-0.952293	-1.147930
H	1.776748	-1.889128	0.256764
H	-1.264913	-1.410807	-1.015316
H	-1.936300	-1.532681	0.604962
H	2.171325	1.123199	-0.051562
H	2.513981	0.234522	1.416991
H	4.526072	0.667487	0.040885
H	3.842819	-0.225545	-1.295385
H	0.282070	-1.842920	2.119864
H	-0.592979	1.088693	2.520351
H	4.487737	-1.442171	1.447805
H	3.937276	-2.343420	0.038541
H	5.510734	-1.571025	0.021825
H	-1.254518	3.150925	-1.888880
H	-1.375220	3.379901	2.386335
H	-0.703808	-3.640831	-1.969389
H	0.489765	-5.534933	1.522219

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	1.739285
Cl2	C19	1.727950
O3	C7	1.409783
O3	H29	0.970198
N4	C9	1.445892
N4	N5	1.336765
N4	C18	1.332492
N5	C20	1.310602
N6	C20	1.344028
N6	C18	1.313062
C7	C9	1.545426
C7	C8	1.540987
C7	C11	1.529933
C8	C10	1.524107
C8	H22	1.093628
C8	H21	1.090538
C9	H24	1.091375
C9	H23	1.086426
C10	C12	1.527073
C10	H26	1.094034
C10	H25	1.093709
C11	C13	1.397469
C11	C14	1.395259
C12	C15	1.522231
C12	H28	1.094666
C12	H27	1.093327
C13	C16	1.387797
C14	C17	1.384124
C14	H30	1.078673
C15	H31	1.092364
C15	H33	1.091131
C15	H32	1.091011
C16	C19	1.381714
C16	H34	1.080966
C17	C19	1.381719
C17	H35	1.081075
C18	H36	1.078739
C20	H37	1.078774

Solvation input


CPCM Dielectric	-0.01902787Eh
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	-1703.71571408	Eh
Nuclear Repulsion	1853.33790560	Eh
Electronic Energy	-3557.05361969	Eh
One Electron Energy	-6018.32756908	Eh
Two Electron Energy	2461.27394940	Eh
Potential Energy	-3402.66732711	Eh
Kinetic Energy	1698.95161302	Eh
Virial Ratio	2.00280414
Dispersion correction	-0.020264047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.37875	-25.58412	-0.20537
y	-19.67108	19.91214	0.24106
z	7.62065	-7.99119	-0.37054
μ [Debye]			1.23895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71571408	Eh
Final Single Point Energy	-1703.73597813
CPCM Dielectric	-0.01902787	Eh
Nuclear Repulsion	1853.3379056	Eh
Dispersion correction	-0.020264047	Eh

Report data

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