propiconazole_RR_CONF181_gas

Title:	propiconazole_RR_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207403
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF181_gas
Cl	2.560761	-0.788347	-1.449882
Cl	0.274795	-5.428415	-0.185346
O	-1.104773	1.031510	0.452812
O	0.403994	1.212853	-1.185215
N	1.170443	2.556533	1.172549
N	2.039077	3.315876	0.499025
N	0.569827	4.600213	1.603749
C	0.171517	0.615917	0.044656
C	-1.804372	1.592476	-0.654526
C	-0.845965	1.330979	-1.815336
C	-3.175374	0.977042	-0.858839
C	1.193029	1.125626	1.067558
C	0.222452	-0.910382	-0.035434
C	-4.229750	1.335825	0.185130
C	1.245348	-1.603467	-0.682762
C	-0.766958	-1.669104	0.583093
C	-4.018192	0.720818	1.562254
C	1.263842	-2.990025	-0.733545
C	-0.767072	-3.052497	0.549668
C	0.295338	3.340767	1.821489
C	0.252733	-3.706254	-0.118965
C	1.643792	4.529939	0.787152
H	-1.907700	2.670671	-0.478344
H	-1.114542	0.411771	-2.354239
H	-0.801709	2.151081	-2.530989
H	-3.075445	-0.110278	-0.943135
H	-3.530703	1.322824	-1.835781
H	2.201233	0.827456	0.788698
H	0.966219	0.682960	2.038547
H	-5.202223	1.014733	-0.195907
H	-4.291833	2.424608	0.273868
H	-1.565687	-1.163041	1.106149
H	-3.935013	-0.365979	1.498669
H	-3.118537	1.093583	2.048189
H	-4.861388	0.942886	2.216428
H	2.064005	-3.501440	-1.249292
H	-1.552323	-3.612536	1.037309
H	-0.502886	2.954482	2.435312
H	2.152286	5.399586	0.401581

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	1.727196
Cl2	C21	1.723581
O3	C9	1.424893
O3	C8	1.402934
O4	C10	1.404779
O4	C8	1.386709
N5	C12	1.434931
N5	C20	1.342369
N5	N6	1.335950
N6	C22	1.308899
N7	C22	1.350988
N7	C20	1.307272
C8	C12	1.532847
C8	C13	1.529247
C9	C10	1.527876
C9	C11	1.516624
C9	H23	1.097370
C10	H24	1.098860
C10	H25	1.089351
C11	C14	1.526534
C11	H27	1.095554
C11	H26	1.095151
C12	H29	1.090970
C12	H28	1.087724
C13	C15	1.394889
C13	C16	1.391821
C14	C17	1.522978
C14	H31	1.094156
C14	H30	1.092700
C15	C18	1.387611
C16	C19	1.383797
C16	H32	1.080581
C17	H33	1.091829
C17	H35	1.090063
C17	H34	1.088332
C18	C21	1.383125
C18	H36	1.080648
C19	C21	1.383644
C19	H37	1.080767
C20	H38	1.078497
C22	H39	1.078664

Total SCF energy

	Value	Units
Total Energy	-1817.01643966	Eh
Nuclear Repulsion	2177.48100767	Eh
Electronic Energy	-3994.49744733	Eh
One Electron Energy	-6820.02024438	Eh
Two Electron Energy	2825.52279706	Eh
Potential Energy	-3628.94051638	Eh
Kinetic Energy	1811.92407672	Eh
Virial Ratio	2.00281047
Dispersion correction	-0.022656329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.21432	28.92498	-1.28935
y	20.95591	-21.83195	-0.87604
z	6.16031	-6.30698	-0.14667
μ [Debye]			3.97965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01643966	Eh
Nuclear Repulsion	2177.48100767	Eh
Dispersion correction	-0.022656329	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License