diniconazole_Z_CONF7_water

Title:	diniconazole_Z_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438152
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF7_water
Cl	-1.092981	2.545851	-1.058638
Cl	-5.391030	-0.574234	-0.354401
O	2.781403	1.109750	2.221011
N	1.250517	-1.417731	0.134359
N	1.786124	-2.501582	0.713158
N	0.758987	-3.059998	-1.202016
C	3.662562	0.823918	-0.060175
C	2.804641	0.254080	1.103322
C	3.121496	2.166014	-0.554440
C	3.691865	-0.154706	-1.235720
C	5.092948	1.008525	0.452521
C	1.394438	-0.126403	0.692473
C	0.342135	0.680545	0.810535
C	-1.053641	0.343549	0.503808
C	0.643892	-1.772911	-1.005350
C	-1.821992	1.160512	-0.322931
C	-1.676566	-0.775029	1.057137
C	1.463146	-3.453220	-0.120563
C	-3.152633	0.892854	-0.598629
C	-3.002814	-1.070509	0.798359
C	-3.730018	-0.228490	-0.028290
H	3.296145	-0.663016	1.442464
H	3.729271	2.523414	-1.387277
H	2.093763	2.092456	-0.914322
H	3.157290	2.952812	0.203813
H	4.439855	0.169012	-1.961404
H	2.741813	-0.198937	-1.769051
H	3.959778	-1.167054	-0.925512
H	5.510838	0.065124	0.811385
H	5.154818	1.732418	1.265539
H	5.737613	1.367424	-0.351821
H	0.521385	1.688016	1.168192
H	2.661654	2.020108	1.931439
H	0.158488	-1.067981	-1.661652
H	-1.118135	-1.420307	1.722041
H	1.744445	-4.478460	0.059266
H	-3.721906	1.543869	-1.246947
H	-3.461836	-1.940477	1.246004

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	1.729707
Cl2	C21	1.727671
O3	H33	0.962779
O3	C8	1.407814
N4	C15	1.339061
N4	C12	1.414119
N4	N5	1.340379
N5	C18	1.305764
N6	C18	1.349075
N6	C15	1.307103
C7	C11	1.530667
C7	C8	1.553856
C7	C10	1.529859
C7	C9	1.529141
C8	H22	1.094376
C8	C12	1.517312
C9	H25	1.093289
C9	H23	1.091212
C9	H24	1.091403
C10	H28	1.092179
C10	H27	1.090411
C10	H26	1.091283
C11	H30	1.090343
C11	H31	1.091498
C11	H29	1.092438
C12	C13	1.331332
C13	H32	1.083996
C13	C14	1.468277
C14	C16	1.393302
C14	C17	1.394785
C15	H34	1.078553
C16	C19	1.385011
C17	H35	1.081816
C17	C20	1.383188
C18	H36	1.078232
C19	C21	1.384223
C19	H37	1.080837
C20	H38	1.080709
C20	C21	1.386063

Solvation input


CPCM Dielectric	-0.02779268Eh
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	-1741.79014210	Eh
Nuclear Repulsion	1978.44121961	Eh
Electronic Energy	-3720.23136170	Eh
One Electron Energy	-6318.63236102	Eh
Two Electron Energy	2598.40099932	Eh
Potential Energy	-3478.70359434	Eh
Kinetic Energy	1736.91345224	Eh
Virial Ratio	2.00280768
Dispersion correction	-0.022785076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.18357	-42.75966	0.42391
y	2.54790	-1.25773	1.29017
z	1.66299	-1.94698	-0.28399
μ [Debye]			3.52651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.7901421	Eh
Final Single Point Energy	-1741.81292717
CPCM Dielectric	-0.02779268	Eh
Nuclear Repulsion	1978.44121961	Eh
Dispersion correction	-0.022785076	Eh

Report data

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