diniconazole_E_CONF4_water

Title:	diniconazole_E_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466458
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_water
Cl	1.409275	-2.328203	1.944346
Cl	5.609012	0.329614	-0.032930
O	-1.884348	1.679043	1.447289
N	-2.574417	-0.647119	-0.055788
N	-3.526223	-0.448717	0.865677
N	-4.297018	-1.891253	-0.571645
C	-1.986647	2.298066	-0.958675
C	-1.302004	1.475604	0.168090
C	-3.507664	2.128462	-1.019452
C	-1.390669	1.913248	-2.311292
C	-1.676808	3.778130	-0.701192
C	-1.293426	-0.019275	-0.012104
C	-0.250980	-0.849870	-0.049860
C	1.171838	-0.500869	-0.040370
C	-3.072175	-1.529150	-0.913600
C	2.039118	-1.168465	0.828865
C	1.732741	0.429032	-0.912823
C	-4.555686	-1.198395	0.527290
C	3.399527	-0.920259	0.846863
C	3.090049	0.698288	-0.917145
C	3.911865	0.017111	-0.035552
H	-0.251630	1.787709	0.187906
H	-3.916700	2.876606	-1.700705
H	-3.818247	1.159950	-1.412860
H	-3.990763	2.286668	-0.054375
H	-1.499695	0.848940	-2.529504
H	-0.332230	2.168820	-2.376629
H	-1.900677	2.461141	-3.104797
H	-2.022498	4.380935	-1.542015
H	-0.604721	3.949707	-0.587860
H	-2.177020	4.170826	0.187600
H	-0.465714	-1.913725	-0.064372
H	-2.182496	2.593093	1.526574
H	-2.517956	-1.872802	-1.772527
H	1.099179	0.934483	-1.626123
H	-5.468953	-1.218553	1.099261
H	4.045271	-1.448271	1.534646
H	3.496926	1.420919	-1.610291
H	-3.389916	0.251926	1.594960

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	1.728002
Cl2	C21	1.725680
O3	H33	0.964710
O3	C8	1.420163
N4	N5	1.339551
N4	C15	1.327246
N4	C12	1.427247
N5	H39	1.020458
N5	C18	1.317694
N6	C15	1.322230
N6	C18	1.324621
C7	C11	1.533912
C7	C9	1.531650
C7	C10	1.527366
C7	C8	1.553956
C8	H22	1.095941
C8	C12	1.505725
C9	H23	1.091392
C9	H25	1.090774
C9	H24	1.090526
C10	H26	1.091904
C10	H27	1.090816
C10	H28	1.090846
C11	H31	1.092874
C11	H29	1.090806
C11	H30	1.091629
C12	C13	1.333419
C13	C14	1.465027
C13	H32	1.085407
C14	C16	1.397651
C14	C17	1.393019
C15	H34	1.078430
C16	C19	1.382983
C17	C20	1.383764
C17	H35	1.079666
C18	H36	1.077782
C19	H37	1.081123
C19	C21	1.385572
C20	H38	1.080831
C20	C21	1.384410

Solvation input


CPCM Dielectric	-0.11135745Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.23171844	Eh
Nuclear Repulsion	1978.03673891	Eh
Electronic Energy	-3720.26845735	Eh
One Electron Energy	-6294.86955333	Eh
Two Electron Energy	2574.60109598	Eh
Potential Energy	-3479.45409989	Eh
Kinetic Energy	1737.22238145	Eh
Virial Ratio	2.00288353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91474	28.86556	-5.04918
y	25.21524	-24.28938	0.92586
z	-14.72536	14.49806	-0.22730
μ [Debye]			13.06075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23171844	Eh
Dispersion correction	-0.02275512	Eh
Final Single Point Energy	-1742.25447356	Eh
CPCM Dielectric	-0.11135745	Eh
Nuclear Repulsion	1978.03673891	Eh

Report data

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