diniconazole_E_CONF4_gas

Title:	diniconazole_E_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465419
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_E_CONF4_gas
Cl	-1.373392	2.123783	2.082007
Cl	-5.518470	-0.569875	0.038274
O	2.042502	-1.547736	1.371899
N	2.595515	0.752962	-0.121259
N	3.546167	0.533274	0.796673
N	4.297274	2.056347	-0.565305
C	1.984323	-2.269470	-0.991728
C	1.363032	-1.396224	0.128471
C	1.230387	-2.038555	-2.300196
C	1.802923	-3.738476	-0.585060
C	3.475968	-2.010431	-1.217020
C	1.324009	0.096710	-0.084594
C	0.258655	0.902321	-0.083298
C	-1.147342	0.497967	-0.061210
C	3.084374	1.687562	-0.932746
C	-2.003408	1.040727	0.900859
C	-1.697036	-0.365249	-1.006247
C	4.566570	1.323830	0.499091
C	-3.345568	0.713774	0.943662
C	-3.037672	-0.699944	-0.986920
C	-3.856037	-0.161570	-0.004459
H	0.316048	-1.702919	0.240140
H	0.189822	-2.357584	-2.229038
H	1.248520	-0.993372	-2.616701
H	1.683090	-2.622760	-3.101372
H	2.428445	-4.028824	0.262590
H	2.092122	-4.394578	-1.406101
H	0.763629	-3.970460	-0.342268
H	4.063841	-2.111407	-0.304056
H	3.682457	-1.037895	-1.666665
H	3.867554	-2.749813	-1.916204
H	0.437983	1.973903	-0.055955
H	1.979936	-2.459656	1.673419
H	2.534471	2.060306	-1.783024
H	-1.072150	-0.750896	-1.798101
H	5.482023	1.342715	1.069986
H	-3.985685	1.135450	1.705766
H	-3.447646	-1.361460	-1.736626
H	3.387869	-0.217701	1.473950

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.721929
Cl2	C21	1.712373
O3	C8	1.425043
O3	H33	0.962511
N4	N5	1.339627
N4	C15	1.330779
N4	C12	1.431342
N5	C18	1.324672
N5	H39	1.023585
N6	C15	1.319902
N6	C18	1.319864
C7	C8	1.550293
C7	C10	1.535013
C7	C11	1.530641
C7	C9	1.527688
C8	H22	1.096680
C8	C12	1.508566
C9	H24	1.092205
C9	H23	1.090696
C9	H25	1.090008
C10	H26	1.092744
C10	H27	1.090052
C10	H28	1.092198
C11	H31	1.090359
C11	H29	1.090548
C11	H30	1.091167
C12	C13	1.335661
C13	H32	1.086828
C13	C14	1.463153
C14	C17	1.392983
C14	C16	1.397503
C15	H34	1.079029
C16	C19	1.382072
C17	C20	1.381919
C17	H35	1.079925
C18	H36	1.079042
C19	C21	1.387710
C19	H37	1.080908
C20	H38	1.080621
C20	C21	1.387371

Total SCF energy

	Value	Units
Total Energy	-1742.14238488	Eh
Nuclear Repulsion	1980.47869862	Eh
Electronic Energy	-3722.62108350	Eh
One Electron Energy	-6300.93595005	Eh
Two Electron Energy	2578.31486655	Eh
Potential Energy	-3479.40923049	Eh
Kinetic Energy	1737.26684561	Eh
Virial Ratio	2.00280644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.03472	-29.44074	3.59398
y	-23.77812	23.11092	-0.66719
z	-15.30222	15.16875	-0.13347
μ [Debye]			9.29745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14238488	Eh
Dispersion correction	-0.02266845	Eh
Final Single Point Energy	-1742.16505333	Eh
Nuclear Repulsion	1980.47869862	Eh

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