propiconazole_RR_CONF73_water

Title:	propiconazole_RR_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434720
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF73_water
Cl	-0.370209	-0.649028	2.701819
Cl	2.050114	-4.190068	-0.452980
O	-1.725266	1.244960	0.892458
O	-0.779676	1.762054	-1.082958
N	1.748634	2.220073	0.332696
N	2.013680	3.004106	-0.716213
N	3.769986	1.681773	-0.261040
C	-0.515302	1.246360	0.191840
C	-2.794218	1.367650	-0.043185
C	-2.132859	2.189903	-1.136093
C	-3.321033	0.015011	-0.498283
C	0.449618	2.176349	0.950243
C	0.084068	-0.149745	0.047177
C	-4.623367	0.137341	-1.280731
C	0.198549	-1.040391	1.112957
C	0.614974	-0.551588	-1.175602
C	-5.156232	-1.214192	-1.729811
C	0.795254	-2.284348	0.967963
C	1.219445	-1.784583	-1.347902
C	2.797512	1.432593	0.579333
C	1.300906	-2.644822	-0.267838
C	3.231674	2.648173	-1.028636
H	-3.590775	1.926832	0.452721
H	-2.521967	1.992436	-2.135109
H	-2.210515	3.263306	-0.939189
H	-3.488084	-0.606814	0.385659
H	-2.572122	-0.501432	-1.108187
H	0.574496	1.840883	1.978599
H	0.038924	3.184843	0.980542
H	-4.477576	0.775094	-2.157363
H	-5.372195	0.639357	-0.661185
H	0.558024	0.111938	-2.025752
H	-6.098119	-1.110329	-2.269364
H	-4.450645	-1.718242	-2.392518
H	-5.335561	-1.872620	-0.877983
H	0.864322	-2.957062	1.811325
H	1.619761	-2.062520	-2.312520
H	2.818296	0.716100	1.385743
H	3.761695	3.115255	-1.843710

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	C15	1.732378
Cl2	C21	1.727245
O3	C8	1.398170
O3	C9	1.425882
O4	C10	1.420205
O4	C8	1.400337
N5	C20	1.334578
N5	C12	1.438999
N5	N6	1.336101
N6	C22	1.306830
N7	C22	1.346444
N7	C20	1.309207
C8	C12	1.539846
C8	C13	1.526198
C9	H23	1.092296
C9	C10	1.519192
C9	C11	1.521276
C10	H25	1.094073
C10	H24	1.090152
C11	H27	1.095246
C11	H26	1.093584
C11	C14	1.524225
C12	H29	1.089334
C12	H28	1.088875
C13	C15	1.393644
C13	C16	1.392310
C14	H31	1.093892
C14	C17	1.520612
C14	H30	1.093832
C15	C18	1.387267
C16	H32	1.079938
C16	C19	1.383961
C17	H33	1.090438
C17	H34	1.091375
C17	H35	1.091466
C18	C21	1.383051
C18	H36	1.081006
C19	C21	1.383179
C19	H37	1.080736
C20	H38	1.078931
C22	H39	1.078626

Solvation input


CPCM Dielectric	-0.02809706Eh
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	-1817.03296428	Eh
Nuclear Repulsion	2199.07756526	Eh
Electronic Energy	-4016.11052954	Eh
One Electron Energy	-6863.73589606	Eh
Two Electron Energy	2847.62536652	Eh
Potential Energy	-3628.96586625	Eh
Kinetic Energy	1811.93290197	Eh
Virial Ratio	2.00281471
Dispersion correction	-0.022808908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.30701	28.14347	-2.16354
y	12.95204	-12.77235	0.17969
z	-14.02315	14.05697	0.03383
μ [Debye]			5.51888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03296428	Eh
Final Single Point Energy	-1817.05577319
CPCM Dielectric	-0.02809706	Eh
Nuclear Repulsion	2199.07756526	Eh
Dispersion correction	-0.022808908	Eh

Report data

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