diniconazole_E_CONF1_gas

Title:	diniconazole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209796
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF1_gas
Cl	1.354841	-2.279576	-1.372365
Cl	5.462619	0.650476	0.433693
O	-1.946676	2.119897	1.210624
N	-2.638205	-0.704306	0.611309
N	-3.661812	-0.088842	1.218262
N	-4.338978	-2.035296	0.349992
C	-1.712373	1.723133	-1.224019
C	-1.296877	1.360812	0.229208
C	-1.354007	3.198067	-1.431588
C	-3.204188	1.544291	-1.511093
C	-0.897320	0.875763	-2.201936
C	-1.351948	-0.119100	0.546482
C	-0.302558	-0.919486	0.729920
C	1.106288	-0.508620	0.647127
C	-3.068632	-1.868218	0.093148
C	1.969905	-1.097020	-0.273244
C	1.640828	0.442284	1.514104
C	-4.656846	-0.922404	1.039992
C	3.308193	-0.750133	-0.351308
C	2.973667	0.808734	1.457265
C	3.799280	0.207332	0.520492
H	-0.241416	1.637076	0.292538
H	-1.902629	3.845576	-0.748802
H	-0.287324	3.374929	-1.275922
H	-1.591084	3.506674	-2.451381
H	-3.518835	0.500742	-1.520977
H	-3.432574	1.946424	-2.500008
H	-3.827695	2.083383	-0.797450
H	-1.148338	-0.184826	-2.147249
H	0.176030	0.969931	-2.020816
H	-1.083353	1.199196	-3.227390
H	-0.476077	-1.968135	0.952206
H	-2.809648	1.721422	1.389746
H	-2.430788	-2.528791	-0.473441
H	0.992116	0.898908	2.250633
H	-5.644749	-0.719446	1.421666
H	3.953924	-1.216241	-1.081677
H	3.367483	1.549643	2.138262

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	1.727660
Cl2	C21	1.723545
O3	C8	1.400581
O3	H33	0.967258
N4	C12	1.414611
N4	C15	1.344786
N4	N5	1.339761
N5	C18	1.310228
N6	C18	1.347468
N6	C15	1.306776
C7	C8	1.554279
C7	C9	1.531973
C7	C10	1.529676
C7	C11	1.529271
C8	C12	1.514541
C8	H22	1.092854
C9	H24	1.092394
C9	H25	1.091523
C9	H23	1.089243
C10	H27	1.091707
C10	H28	1.090260
C10	H26	1.089998
C11	H30	1.092590
C11	H29	1.091261
C11	H31	1.091225
C12	C13	1.332474
C13	C14	1.469868
C13	H32	1.085903
C14	C17	1.393413
C14	C16	1.392527
C15	H34	1.078992
C16	C19	1.384716
C17	C20	1.383465
C17	H35	1.082501
C18	H36	1.078341
C19	C21	1.384897
C19	H37	1.080585
C20	C21	1.385953
C20	H38	1.080645

Total SCF energy

	Value	Units
Total Energy	-1741.77833843	Eh
Nuclear Repulsion	1979.78064327	Eh
Electronic Energy	-3721.55898170	Eh
One Electron Energy	-6321.21584728	Eh
Two Electron Energy	2599.65686558	Eh
Potential Energy	-3478.69272900	Eh
Kinetic Energy	1736.91439057	Eh
Virial Ratio	2.00280034
Dispersion correction	-0.023112328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.11097	28.50753	0.39656
y	17.74915	-17.83461	-0.08546
z	-8.07365	7.92496	-0.14869
μ [Debye]			1.09819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.77833843	Eh
Final Single Point Energy	-1741.80145076
Nuclear Repulsion	1979.78064327	Eh
Dispersion correction	-0.023112328	Eh

Report data

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