propiconazole_RS_CONF281_gas

Title:	propiconazole_RS_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207034
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_CONF281_gas
Cl	0.605328	-1.054121	-2.124083
Cl	5.401158	-1.009556	0.189807
O	-1.289230	-0.412623	0.029192
O	-0.739858	1.034902	1.643883
N	-2.031252	2.229902	-0.562969
N	-2.947136	1.758343	-1.413493
N	-3.909248	3.089594	0.113876
C	-0.421263	0.617351	0.338467
C	-1.620646	-1.067444	1.238102
C	-1.631960	0.098366	2.221768
C	-2.937958	-1.793681	1.078376
C	-0.665283	1.793242	-0.615803
C	1.041271	0.180423	0.279475
C	-2.956238	-2.811655	-0.059713
C	1.570431	-0.558626	-0.778328
C	1.914810	0.547407	1.298881
C	-1.881783	-3.885750	0.043964
C	2.907033	-0.929208	-0.808467
C	3.252518	0.193644	1.288344
C	-2.625187	3.016632	0.348358
C	3.740242	-0.550649	0.228760
C	-4.054477	2.300750	-0.973464
H	-0.825199	-1.777036	1.508929
H	-2.629716	0.541810	2.311004
H	-1.282997	-0.183013	3.217244
H	-3.730164	-1.056708	0.918181
H	-3.160566	-2.294569	2.026272
H	-0.438673	1.512767	-1.642366
H	-0.007791	2.617776	-0.336395
H	-2.860177	-2.287307	-1.012106
H	-3.941350	-3.283870	-0.071881
H	1.535655	1.124057	2.130200
H	-0.881315	-3.474303	-0.093483
H	-1.907910	-4.390504	1.011917
H	-2.020023	-4.646896	-0.723679
H	3.289691	-1.507443	-1.637349
H	3.905037	0.491755	2.096635
H	-2.087334	3.510667	1.142148
H	-5.003037	2.129232	-1.457582

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	1.728582
Cl2	C21	1.723588
O3	C9	1.414246
O3	C8	1.381978
O4	C10	1.416650
O4	C8	1.407111
N5	C12	1.435038
N5	C20	1.342468
N5	N6	1.335890
N6	C22	1.309212
N7	C22	1.351175
N7	C20	1.307332
C8	C12	1.533915
C8	C13	1.527544
C9	C10	1.525398
C9	C11	1.512694
C9	H23	1.099820
C10	H24	1.095501
C10	H25	1.091752
C11	C14	1.527040
C11	H27	1.094966
C11	H26	1.093792
C12	H29	1.090972
C12	H28	1.088049
C13	C15	1.394687
C13	C16	1.391739
C14	C17	1.522788
C14	H31	1.092511
C14	H30	1.091431
C15	C18	1.387352
C16	C19	1.383735
C16	H32	1.080451
C17	H34	1.091967
C17	H33	1.090466
C17	H35	1.089830
C18	C21	1.383251
C18	H36	1.080661
C19	C21	1.383678
C19	H37	1.080734
C20	H38	1.078638
C22	H39	1.078682

Total SCF energy

	Value	Units
Total Energy	-1817.01834826	Eh
Nuclear Repulsion	2189.32743933	Eh
Electronic Energy	-4006.34578758	Eh
One Electron Energy	-6843.92208168	Eh
Two Electron Energy	2837.57629410	Eh
Potential Energy	-3628.94202867	Eh
Kinetic Energy	1811.92368042	Eh
Virial Ratio	2.00281175
Dispersion correction	-0.022708487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.09662	28.78149	0.68487
y	-8.91132	8.44196	-0.46936
z	11.29485	-10.34439	0.95046
μ [Debye]			3.20781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01834826	Eh
Final Single Point Energy	-1817.04105674
Nuclear Repulsion	2189.32743933	Eh
Dispersion correction	-0.022708487	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License