prochloraz_CONF173_octanol

Title:	prochloraz_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210758
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF173_octanol
Cl	2.810476	-2.520796	1.543566
Cl	0.077010	-0.205628	-2.470484
Cl	4.778576	1.822575	-0.892298
O	0.464691	-2.095384	-0.302851
O	-1.818611	-0.011653	2.440474
N	-2.140998	-0.728745	0.311918
N	-2.339577	1.546054	0.877871
N	-3.013728	3.630444	1.097291
C	-2.997471	-0.641191	-0.872614
C	-1.730947	-2.074350	0.700630
C	-4.405913	-1.175483	-0.639842
C	-0.243574	-2.223721	0.938023
C	-2.088346	0.207669	1.277106
C	-5.210196	-0.395574	0.387830
C	1.465120	-1.211022	-0.398423
C	-1.846020	2.232171	-0.209867
C	-3.020184	2.449997	1.637866
C	2.610220	-1.245860	0.400104
C	1.418263	-0.230398	-1.390679
C	-2.273704	3.510845	-0.050429
C	3.627851	-0.316121	0.264932
C	2.427057	0.700600	-1.560648
C	3.518440	0.657407	-0.711346
H	-3.054819	0.385891	-1.224301
H	-2.514010	-1.210221	-1.665339
H	-2.034112	-2.756888	-0.092307
H	-2.250103	-2.400641	1.605138
H	-4.367060	-2.231660	-0.359035
H	-4.915548	-1.140903	-1.606052
H	0.114257	-1.499693	1.670432
H	-0.066042	-3.222098	1.340426
H	-5.265818	0.665163	0.136086
H	-6.233281	-0.769982	0.436105
H	-4.799436	-0.484789	1.395049
H	-1.227148	1.772895	-0.961368
H	-3.511233	2.173568	2.557906
H	-2.082973	4.353155	-0.696628
H	4.497388	-0.365802	0.905205
H	2.353656	1.448816	-2.337275

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	C18	1.724259
Cl2	C19	1.722078
Cl3	C23	1.725776
O4	C12	1.434531
O4	C15	1.338689
O5	C13	1.214201
N6	C9	1.464352
N6	C10	1.459415
N6	C13	1.345820
N7	C13	1.419077
N7	C16	1.377508
N7	C17	1.363060
N8	C20	1.370839
N8	C17	1.298352
C9	C11	1.524257
C9	H25	1.089010
C9	H24	1.087138
C10	C12	1.513587
C10	H27	1.092760
C10	H26	1.089273
C11	C14	1.520276
C11	H28	1.093559
C11	H29	1.092925
C12	H31	1.090964
C12	H30	1.090267
C14	H32	1.091619
C14	H34	1.091409
C14	H33	1.090511
C15	C18	1.396464
C15	C19	1.395848
C16	C20	1.357697
C16	H35	1.076425
C17	H36	1.078896
C18	C21	1.385012
C19	C22	1.383225
C20	H37	1.078628
C21	C23	1.383057
C21	H38	1.080977
C22	C23	1.383581
C22	H39	1.080909

Solvation input


CPCM Dielectric	-0.02606150Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.66455797	Eh
Nuclear Repulsion	2463.34541671	Eh
Electronic Energy	-4740.00997468	Eh
One Electron Energy	-8025.13591764	Eh
Two Electron Energy	3285.12594296	Eh
Potential Energy	-4547.50238512	Eh
Kinetic Energy	2270.83782716	Eh
Virial Ratio	2.00256589
Dispersion correction	-0.024233847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.65068	43.23569	-0.41499
y	-3.57912	1.57698	-2.00214
z	3.51823	-4.90989	-1.39166
μ [Debye]			6.28677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.66455797	Eh
Final Single Point Energy	-2276.68879181
CPCM Dielectric	-0.0260615	Eh
Nuclear Repulsion	2463.34541671	Eh
Dispersion correction	-0.024233847	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License