hexaconazole_CONF9_gas

Title:	hexaconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208970
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_CONF9_gas
Cl	0.123887	0.393591	-2.431364
Cl	-3.317961	3.456300	0.207362
O	1.369554	-0.949923	1.819515
N	-0.445366	-2.372693	-0.052526
N	-0.813264	-2.666639	1.199089
N	-2.551423	-2.889625	-0.188797
C	1.193089	-0.605734	0.470164
C	2.512385	0.035288	0.015880
C	0.890385	-1.898513	-0.319208
C	3.719830	-0.897870	0.022711
C	0.052173	0.416314	0.327873
C	5.025302	-0.183645	-0.323594
C	-0.471382	0.897951	-0.873035
C	-0.508547	0.947154	1.488510
C	5.480104	0.825103	0.722802
C	-1.502246	1.824838	-0.919633
C	-1.533339	1.875847	1.474782
C	-1.498610	-2.500985	-0.865981
C	-2.033507	2.308036	0.260901
C	-2.083806	-2.971736	1.068853
H	2.688319	0.880647	0.685711
H	2.392269	0.458682	-0.983186
H	1.599478	-2.668030	-0.011706
H	0.991562	-1.767595	-1.392005
H	3.815639	-1.375868	1.000530
H	3.571504	-1.702385	-0.704177
H	4.924715	0.311915	-1.294100
H	5.807109	-0.936272	-0.452498
H	0.669595	-1.573127	2.071644
H	-0.117917	0.626105	2.442343
H	6.452468	1.245120	0.465334
H	4.786610	1.660315	0.822046
H	5.572418	0.357830	1.704549
H	-1.882738	2.164493	-1.872249
H	-1.937235	2.255919	2.402458
H	-1.452450	-2.303165	-1.925629
H	-2.688896	-3.265371	1.911991

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	1.742732
Cl2	C19	1.723717
O3	C7	1.403693
O3	H29	0.970513
N4	C9	1.442289
N4	N5	1.337271
N4	C18	1.336971
N5	C20	1.313135
N6	C20	1.344281
N6	C18	1.310738
C7	C9	1.544673
C7	C11	1.538349
C7	C8	1.535521
C8	C10	1.526026
C8	H21	1.092821
C8	H22	1.091707
C9	H23	1.090654
C9	H24	1.085481
C10	C12	1.527842
C10	H26	1.094354
C10	H25	1.092608
C11	C13	1.395802
C11	C14	1.394014
C12	C15	1.522945
C12	H27	1.094340
C12	H28	1.092834
C13	C16	1.387073
C14	C17	1.383061
C14	H30	1.079565
C15	H33	1.091189
C15	H32	1.090120
C15	H31	1.090044
C16	C19	1.381803
C16	H34	1.080563
C17	C19	1.382195
C17	H35	1.080819
C18	H36	1.078943
C20	H37	1.078535

Total SCF energy

	Value	Units
Total Energy	-1703.69281194	Eh
Nuclear Repulsion	1883.01443617	Eh
Electronic Energy	-3586.70724812	Eh
One Electron Energy	-6077.72062326	Eh
Two Electron Energy	2491.01337515	Eh
Potential Energy	-3402.65731190	Eh
Kinetic Energy	1698.96449996	Eh
Virial Ratio	2.00278306
Dispersion correction	-0.020713897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.22770	-36.36682	0.86087
y	-10.73712	10.66905	-0.06807
z	7.61980	-7.90741	-0.28761
μ [Debye]			2.31353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69281194	Eh
Final Single Point Energy	-1703.71352584
Nuclear Repulsion	1883.01443617	Eh
Dispersion correction	-0.020713897	Eh

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