diniconazole_Z_CONF5_gas

Title:	diniconazole_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466472
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_Z_CONF5_gas
Cl	1.061508	-2.236247	1.412146
Cl	5.467695	0.427186	-0.090310
O	-3.253328	0.504657	-1.814361
N	-1.115319	1.056744	-0.119302
N	-1.665721	2.185964	-0.588425
N	-0.435300	2.723114	1.125592
C	-3.638698	-0.986067	0.134187
C	-2.744294	-0.589115	-1.064352
C	-3.006040	-2.192511	0.828877
C	-5.008395	-1.398905	-0.419992
C	-3.834600	0.147653	1.141182
C	-1.321384	-0.217289	-0.730849
C	-0.264362	-0.988548	-0.965249
C	1.145063	-0.621679	-0.737211
C	-0.369937	1.421538	0.923285
C	1.868906	-1.175816	0.314111
C	1.797544	0.259960	-1.594513
C	-1.247258	3.173886	0.187242
C	3.198955	-0.860485	0.526765
C	3.127817	0.588487	-1.403776
C	3.821622	0.025307	-0.341396
H	-2.667624	-1.474367	-1.709095
H	-3.647434	-2.537925	1.639613
H	-2.873049	-3.033951	0.145207
H	-2.032960	-1.961063	1.263820
H	-5.620810	-1.822405	0.375962
H	-4.925917	-2.161503	-1.198047
H	-5.581009	-0.557340	-0.818650
H	-2.925859	0.381703	1.697597
H	-4.574953	-0.146854	1.885205
H	-4.207329	1.061681	0.676293
H	-0.463784	-1.975723	-1.370194
H	-2.374407	2.101207	-1.320970
H	0.183938	0.712734	1.518912
H	1.261155	0.681148	-2.435204
H	-1.549063	4.200312	0.047082
H	3.741615	-1.296406	1.354029
H	3.625808	1.269405	-2.079380
H	-4.136392	0.299711	-2.137705

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	1.726872
Cl2	C21	1.712924
O3	C8	1.420551
O3	H39	0.962474
N4	C15	1.332538
N4	C12	1.428150
N4	N5	1.340954
N5	H33	1.022762
N5	C18	1.323919
N6	C15	1.318825
N6	C18	1.320217
C7	C8	1.547264
C7	C10	1.534151
C7	C9	1.529169
C7	C11	1.528966
C8	H22	1.097836
C8	C12	1.508029
C9	H24	1.092297
C9	H25	1.090701
C9	H23	1.089950
C10	H27	1.092579
C10	H26	1.089930
C10	H28	1.093182
C11	H29	1.090957
C11	H31	1.091098
C11	H30	1.090150
C12	C13	1.329315
C13	C14	1.474135
C13	H32	1.085479
C14	C17	1.392115
C14	C16	1.391508
C15	H34	1.078866
C16	C19	1.383360
C17	C20	1.383451
C17	H35	1.082531
C18	H36	1.079019
C19	C21	1.387820
C19	H37	1.081144
C20	H38	1.080780
C20	C21	1.388232

Total SCF energy

	Value	Units
Total Energy	-1742.14439385	Eh
Nuclear Repulsion	2016.46845404	Eh
Electronic Energy	-3758.61284789	Eh
One Electron Energy	-6372.64951452	Eh
Two Electron Energy	2614.03666663	Eh
Potential Energy	-3479.41748677	Eh
Kinetic Energy	1737.27309291	Eh
Virial Ratio	2.00280399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.96311	42.81307	-3.15004
y	-2.54251	3.82855	1.28604
z	-3.36136	2.21915	-1.14220
μ [Debye]			9.12263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14439385	Eh
Dispersion correction	-0.02392425	Eh
Final Single Point Energy	-1742.16831811	Eh
Nuclear Repulsion	2016.46845404	Eh

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