propiconazole_RR_CONF133_gas

Title:	propiconazole_RR_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434919
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_CONF133_gas
Cl	2.521046	-0.721816	-1.589541
Cl	0.438045	-5.396682	-0.118196
O	-1.024418	1.041781	0.575872
O	0.342031	1.233729	-1.181442
N	1.271212	2.618879	1.095075
N	2.093240	3.383223	0.370271
N	0.671085	4.658907	1.544660
C	0.222781	0.647075	0.069431
C	-1.820628	1.574528	-0.479426
C	-0.958049	1.309781	-1.711134
C	-3.189599	0.928283	-0.525280
C	1.311493	1.187024	1.002589
C	0.299073	-0.879245	-0.001931
C	-4.031046	1.172326	0.721142
C	1.284868	-1.557272	-0.718996
C	-0.625858	-1.652573	0.693096
C	-5.406418	0.528647	0.626038
C	1.329918	-2.943491	-0.759538
C	-0.599011	-3.035966	0.670807
C	0.423761	3.397875	1.785883
C	0.383082	-3.674775	-0.065363
C	1.700504	4.594856	0.672032
H	-1.927286	2.653732	-0.311447
H	-1.246760	0.373121	-2.207444
H	-0.990944	2.114982	-2.444045
H	-3.079669	-0.147346	-0.700195
H	-3.716659	1.326848	-1.399539
H	2.300462	0.905836	0.647859
H	1.170389	0.750078	1.992350
H	-4.139338	2.249190	0.880646
H	-3.506581	0.787983	1.599231
H	-1.395011	-1.158937	1.269593
H	-5.330487	-0.552512	0.499353
H	-5.995178	0.713122	1.524342
H	-5.970919	0.918412	-0.222470
H	2.100517	-3.442916	-1.329205
H	-1.334592	-3.607095	1.219127
H	-0.335275	3.007165	2.444806
H	2.177099	5.467100	0.253053

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	1.727418
Cl2	C21	1.723594
O3	C9	1.425280
O3	C8	1.402776
O4	C8	1.386747
O4	C10	1.405904
N5	C12	1.435404
N5	C20	1.342469
N5	N6	1.336148
N6	C22	1.308952
N7	C20	1.307501
N7	C22	1.351031
C8	C13	1.529891
C8	C12	1.532195
C9	H23	1.097394
C9	C11	1.514535
C9	C10	1.526839
C10	H25	1.089307
C10	H24	1.098640
C11	H27	1.095890
C11	C14	1.523535
C11	H26	1.095289
C12	H28	1.087640
C12	H29	1.091082
C13	C15	1.394882
C13	C16	1.391616
C14	H30	1.093986
C14	H31	1.092622
C14	C17	1.521518
C15	C18	1.387543
C16	C19	1.383833
C16	H32	1.080565
C17	H35	1.091121
C17	H33	1.091201
C17	H34	1.089780
C18	H36	1.080633
C18	C21	1.383168
C19	C21	1.383665
C19	H37	1.080705
C20	H38	1.078411
C22	H39	1.078655

Total SCF energy

	Value	Units
Total Energy	-1817.01863524	Eh
Nuclear Repulsion	2158.70595618	Eh
Electronic Energy	-3975.72459142	Eh
One Electron Energy	-6782.45984497	Eh
Two Electron Energy	2806.73525355	Eh
Potential Energy	-3628.94092646	Eh
Kinetic Energy	1811.92229122	Eh
Virial Ratio	2.00281267
Dispersion correction	-0.021662743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.36009	32.07159	-1.28850
y	19.88163	-20.80715	-0.92552
z	5.80751	-5.82374	-0.01623
μ [Debye]			4.03263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01863524	Eh
Final Single Point Energy	-1817.04029798
Nuclear Repulsion	2158.70595618	Eh
Dispersion correction	-0.021662743	Eh

Report data

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