propiconazole_RR_CONF53_gas

Title:	propiconazole_RR_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434877
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_CONF53_gas
Cl	-0.058641	-1.008080	2.291549
Cl	0.338637	-5.311739	-0.814927
O	-0.731927	1.201589	0.335107
O	0.410997	1.252336	-1.600301
N	1.685242	2.617321	0.579037
N	2.305384	3.404847	-0.305293
N	1.239044	4.641772	1.233250
C	0.406854	0.714075	-0.312959
C	-1.594350	1.810849	-0.617573
C	-0.604609	2.226972	-1.700671
C	-2.697327	0.888859	-1.122609
C	1.664416	1.188428	0.437764
C	0.393743	-0.809030	-0.405007
C	-3.812145	0.581666	-0.125984
C	0.183247	-1.637621	0.696359
C	0.608554	-1.428975	-1.632488
C	-3.415939	-0.289614	1.057118
C	0.161720	-3.019208	0.576739
C	0.597258	-2.805177	-1.776240
C	1.047863	3.372992	1.486586
C	0.366782	-3.595079	-0.664096
C	2.013876	4.606963	0.127454
H	-2.041290	2.683900	-0.132310
H	-1.026669	2.190802	-2.706321
H	-0.203288	3.230856	-1.529774
H	-2.262601	-0.041975	-1.501834
H	-3.149907	1.384828	-1.987546
H	2.550700	0.889616	-0.119513
H	1.718079	0.736289	1.426310
H	-4.618012	0.086789	-0.674011
H	-4.237526	1.523603	0.235390
H	0.784570	-0.817154	-2.504965
H	-4.294513	-0.558702	1.644164
H	-2.947033	-1.216827	0.723597
H	-2.715005	0.208528	1.722364
H	-0.012610	-3.635731	1.446896
H	0.764532	-3.254964	-2.744587
H	0.472746	2.956965	2.298840
H	2.380913	5.492803	-0.366842

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	1.731896
Cl2	C21	1.723503
O3	C9	1.422171
O3	C8	1.398028
O4	C8	1.395346
O4	C10	1.411186
N5	C12	1.436011
N5	C20	1.341990
N5	N6	1.336717
N6	C22	1.310469
N7	C20	1.307873
N7	C22	1.350689
C8	C13	1.525940
C8	C12	1.539499
C9	C11	1.523708
C9	H23	1.094282
C9	C10	1.525073
C10	H25	1.094554
C10	H24	1.091226
C11	C14	1.526581
C11	H27	1.094957
C11	H26	1.095103
C12	H28	1.088736
C12	H29	1.088362
C13	C15	1.394230
C13	C16	1.391828
C14	H31	1.094891
C14	C17	1.521788
C14	H30	1.093004
C15	C18	1.386923
C16	C19	1.383736
C16	H32	1.080057
C17	H35	1.087201
C17	H33	1.090378
C17	H34	1.091253
C18	H36	1.080585
C18	C21	1.383239
C19	H37	1.080733
C19	C21	1.383448
C20	H38	1.078700
C22	H39	1.078776

Total SCF energy

	Value	Units
Total Energy	-1817.01615559	Eh
Nuclear Repulsion	2209.66904399	Eh
Electronic Energy	-4026.68519959	Eh
One Electron Energy	-6884.41513332	Eh
Two Electron Energy	2857.72993373	Eh
Potential Energy	-3628.92852346	Eh
Kinetic Energy	1811.91236787	Eh
Virial Ratio	2.00281680
Dispersion correction	-0.024117758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13474	17.41318	-0.72156
y	19.77313	-20.38811	-0.61498
z	-6.49317	5.94158	-0.55160
μ [Debye]			2.78801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01615559	Eh
Final Single Point Energy	-1817.04027335
Nuclear Repulsion	2209.66904399	Eh
Dispersion correction	-0.024117758	Eh

Report data

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