hexaconazole_CONF39_water

Title:	hexaconazole_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208935
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_CONF39_water
Cl	0.674203	0.521151	-2.280415
Cl	-2.854777	3.501596	0.333473
O	1.142443	-1.472075	1.829233
N	-0.738622	-2.519339	-0.140736
N	-1.702828	-2.031639	-0.928285
N	-2.593529	-3.007485	0.885045
C	1.150138	-1.050815	0.481312
C	2.586142	-0.693849	0.071347
C	0.650135	-2.224161	-0.388291
C	3.177366	0.492207	0.822111
C	0.175255	0.121449	0.399605
C	4.628810	0.769088	0.439996
C	-0.098731	0.848632	-0.760750
C	-0.543403	0.492067	1.536249
C	4.812472	1.205518	-1.007052
C	-1.020730	1.884602	-0.789215
C	-1.471640	1.519289	1.538308
C	-1.285274	-3.080458	0.939318
C	-1.703250	2.212938	0.366596
C	-2.788230	-2.352532	-0.275277
H	2.636561	-0.522498	-1.001695
H	3.203138	-1.581813	0.254140
H	1.249035	-3.108542	-0.164594
H	0.759515	-2.025489	-1.450256
H	2.581821	1.390401	0.630064
H	3.121085	0.309867	1.897723
H	5.233666	-0.121894	0.634706
H	5.019927	1.548579	1.098469
H	1.819232	-2.151697	1.929226
H	-0.381968	-0.036171	2.462375
H	5.851379	1.468691	-1.209443
H	4.538058	0.421667	-1.714152
H	4.201050	2.080994	-1.234913
H	-1.203292	2.422758	-1.708705
H	-2.001224	1.766539	2.447646
H	-0.707133	-3.549602	1.718065
H	-3.767405	-2.111688	-0.658713

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	1.736103
Cl2	C19	1.728511
O3	C7	1.412236
O3	H29	0.964328
N4	C9	1.441201
N4	N5	1.337078
N4	C18	1.334241
N5	C20	1.306709
N6	C20	1.346558
N6	C18	1.311412
C7	C9	1.543682
C7	C8	1.535449
C7	C11	1.526852
C8	C10	1.523129
C8	H22	1.096621
C8	H21	1.087806
C9	H23	1.091261
C9	H24	1.085912
C10	C12	1.526226
C10	H25	1.094673
C10	H26	1.092409
C11	C13	1.396527
C11	C14	1.394915
C12	C15	1.522547
C12	H27	1.094354
C12	H28	1.092779
C13	C16	1.387129
C14	C17	1.384490
C14	H30	1.078335
C15	H33	1.091886
C15	H32	1.090741
C15	H31	1.090665
C16	C19	1.381860
C16	H34	1.080927
C17	C19	1.381196
C17	H35	1.080966
C18	H36	1.077400
C20	H37	1.078802

Solvation input


CPCM Dielectric	-0.03148255Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1703.70419105	Eh
Nuclear Repulsion	1907.41877328	Eh
Electronic Energy	-3611.12296433	Eh
One Electron Energy	-6127.24250152	Eh
Two Electron Energy	2516.11953719	Eh
Potential Energy	-3402.69819429	Eh
Kinetic Energy	1698.99400324	Eh
Virial Ratio	2.00277234
Dispersion correction	-0.021900764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.98950	-30.31753	2.67197
y	-9.49718	8.61439	-0.88279
z	6.23509	-5.81647	0.41862
μ [Debye]			7.23139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70419105	Eh
Final Single Point Energy	-1703.72609181
CPCM Dielectric	-0.03148255	Eh
Nuclear Repulsion	1907.41877328	Eh
Dispersion correction	-0.021900764	Eh

Report data

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