propiconazole_RS_CONF72_water

Title:	propiconazole_RS_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206874
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF72_water
Cl	0.751632	2.159916	1.043220
Cl	5.019380	-0.195055	-1.067159
O	-1.268091	-1.791724	0.237924
O	-1.316967	0.161923	1.306068
N	-1.492350	1.522756	-1.285976
N	-0.512943	1.955362	-2.084748
N	-1.584862	3.688532	-1.144061
C	-0.911603	-0.440348	0.120708
C	-1.402281	-2.121022	1.625666
C	-1.070310	-0.798263	2.318534
C	-2.804181	-2.624604	1.908458
C	-1.726987	0.124468	-1.045789
C	0.596447	-0.324090	-0.121001
C	-3.180968	-3.873971	1.123353
C	1.385250	0.767595	0.237059
C	1.229633	-1.366338	-0.795730
C	-4.574690	-4.373042	1.472044
C	2.744519	0.809091	-0.045273
C	2.578907	-1.346675	-1.099080
C	-2.110046	2.563919	-0.726759
C	3.329037	-0.250228	-0.712799
C	-0.608153	3.252926	-1.961477
H	-0.668038	-2.891310	1.879523
H	-1.713679	-0.581283	3.170216
H	-0.028060	-0.763517	2.652973
H	-3.525279	-1.823794	1.711066
H	-2.864921	-2.839521	2.979844
H	-2.786368	-0.012945	-0.828822
H	-1.497792	-0.424680	-1.957373
H	-2.449179	-4.662344	1.324118
H	-3.127775	-3.669714	0.051581
H	0.654547	-2.229502	-1.099282
H	-5.331635	-3.615786	1.259424
H	-4.833412	-5.264583	0.899762
H	-4.653319	-4.627403	2.530617
H	3.333710	1.665211	0.252225
H	3.030970	-2.176414	-1.623525
H	-2.939915	2.457598	-0.046712
H	0.050982	3.917617	-2.497332

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	1.729140
Cl2	C21	1.727968
O3	C9	1.432575
O3	C8	1.402512
O4	C10	1.416998
O4	C8	1.390010
N5	C12	1.438038
N5	N6	1.335823
N5	C20	1.333526
N6	C22	1.306879
N7	C22	1.346062
N7	C20	1.309471
C8	C13	1.531716
C8	C12	1.531203
C9	C10	1.529693
C9	C11	1.516209
C9	H23	1.094029
C10	H25	1.095145
C10	H24	1.089204
C11	C14	1.522917
C11	H26	1.095556
C11	H27	1.094416
C12	H28	1.090067
C12	H29	1.088613
C13	C16	1.393723
C13	C15	1.393626
C14	C17	1.520894
C14	H30	1.094237
C14	H31	1.092358
C15	C18	1.388901
C16	C19	1.383094
C16	H32	1.080703
C17	H33	1.091609
C17	H35	1.091540
C17	H34	1.090545
C18	C21	1.381814
C18	H36	1.081015
C19	C21	1.383511
C19	H37	1.080680
C20	H38	1.078170
C22	H39	1.078617

Solvation input


CPCM Dielectric	-0.02871469Eh
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	-1817.03342422	Eh
Nuclear Repulsion	2192.03990612	Eh
Electronic Energy	-4009.07333034	Eh
One Electron Energy	-6850.06672352	Eh
Two Electron Energy	2840.99339318	Eh
Potential Energy	-3628.97338536	Eh
Kinetic Energy	1811.93996114	Eh
Virial Ratio	2.00281106
Dispersion correction	-0.022213803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.53280	34.49022	-1.04257
y	-28.30936	25.83555	-2.47381
z	10.06997	-8.92335	1.14662
μ [Debye]			7.41988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03342422	Eh
Final Single Point Energy	-1817.05563802
CPCM Dielectric	-0.02871469	Eh
Nuclear Repulsion	2192.03990612	Eh
Dispersion correction	-0.022213803	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License