cyproconazole_RR_CONF3_water

Title:	cyproconazole_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210288
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF3_water
Cl	4.712885	-1.285979	0.297652
O	-1.522079	-0.010973	-1.646838
N	-0.814270	2.160806	0.267475
N	-0.564251	2.573420	-0.979153
N	0.584060	3.809560	0.491164
C	-3.520222	-1.211765	0.179140
C	-4.358422	-1.204502	-1.058009
C	-4.461073	-2.345517	-0.091817
C	-2.028176	-1.469441	0.147819
C	-1.212025	-0.221654	-0.286627
C	-1.600325	-2.059500	1.488658
C	-1.655517	1.012825	0.522929
C	0.283899	-0.474866	-0.123735
C	0.947297	-0.243940	1.080440
C	1.024805	-0.977763	-1.189005
C	2.303622	-0.489542	1.219393
C	2.382794	-1.235691	-1.067497
C	-0.116508	2.898609	1.126836
C	3.014415	-0.982740	0.137712
C	0.276082	3.560546	-0.792532
H	-3.842932	-0.538960	0.968945
H	-3.871484	-1.389161	-2.005948
H	-5.180980	-0.502124	-1.111618
H	-5.352082	-2.432463	0.516713
H	-4.031423	-3.295870	-0.387520
H	-1.829486	-2.223934	-0.623262
H	-1.683600	-1.340466	2.306869
H	-0.577985	-2.433671	1.476033
H	-2.249044	-2.900182	1.736263
H	-1.638597	0.834027	1.596760
H	-2.680817	1.266437	0.255424
H	-1.123439	0.831825	-1.913786
H	0.414622	0.119318	1.949350
H	0.548440	-1.175402	-2.139019
H	2.794288	-0.295606	2.163255
H	2.937753	-1.625472	-1.909955
H	-0.155900	2.751570	2.194405
H	0.678717	4.124444	-1.618878

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	C19	1.732725
O2	C10	1.410920
O2	H32	0.969785
N3	C12	1.445965
N3	N4	1.336728
N3	C18	1.330311
N4	C20	1.309735
N5	C20	1.343404
N5	C18	1.313281
C6	C9	1.514457
C6	C8	1.498003
C6	C7	1.494379
C6	H21	1.086554
C7	C8	1.498659
C7	H23	1.082964
C7	H22	1.081571
C8	H25	1.084071
C8	H24	1.082481
C9	C10	1.553003
C9	C11	1.526131
C9	H26	1.096952
C10	C12	1.541429
C10	C13	1.525922
C11	H27	1.092435
C11	H29	1.090363
C11	H28	1.088734
C12	H31	1.089549
C12	H30	1.088746
C13	C14	1.394081
C13	C15	1.391635
C14	C16	1.385368
C14	H33	1.081991
C15	C17	1.387597
C15	H34	1.080977
C16	C19	1.385101
C16	H35	1.081314
C17	C19	1.384001
C17	H36	1.081501
C18	H37	1.078367
C20	H38	1.078399

Solvation input


CPCM Dielectric	-0.02977973Eh
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	-1282.17386996	Eh
Nuclear Repulsion	1717.92640025	Eh
Electronic Energy	-3000.10027022	Eh
One Electron Energy	-5164.22627028	Eh
Two Electron Energy	2164.12600006	Eh
Potential Energy	-2560.08763299	Eh
Kinetic Energy	1277.91376303	Eh
Virial Ratio	2.00333364
Dispersion correction	-0.021045654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52727	30.10348	-1.42379
y	-7.72441	7.23262	-0.49179
z	2.80812	-1.47581	1.33231
μ [Debye]			5.11154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17386996	Eh
Final Single Point Energy	-1282.19491562
CPCM Dielectric	-0.02977973	Eh
Nuclear Repulsion	1717.92640025	Eh
Dispersion correction	-0.021045654	Eh

Report data

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