prochloraz_CONF502_gas

Title:	prochloraz_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210780
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF502_gas
Cl	0.981864	0.115899	1.774120
Cl	1.409745	-1.660914	-3.259897
Cl	5.789147	-0.039173	-0.612686
O	0.020371	-0.990983	-0.763188
O	-2.169117	0.426979	2.708641
N	-2.453193	-0.430457	0.623157
N	-2.593256	1.881891	1.012919
N	-2.283040	4.055350	0.804908
C	-2.355956	-1.791751	1.153105
C	-2.236550	-0.229380	-0.800947
C	-3.675811	-2.296333	1.718960
C	-0.803199	0.098984	-1.163158
C	-2.385339	0.571219	1.532750
C	-4.791728	-2.353341	0.686681
C	1.342502	-0.745816	-0.739401
C	-3.637454	2.355809	0.250577
C	-1.824435	2.962591	1.331541
C	1.955452	-0.227689	0.399574
C	2.145658	-1.023356	-1.842110
C	-3.419703	3.693866	0.138803
C	3.321391	-0.008515	0.452540
C	3.514463	-0.817153	-1.814158
C	4.087544	-0.305047	-0.662258
H	-2.034636	-2.437750	0.336916
H	-1.572728	-1.834706	1.909595
H	-2.867074	0.564382	-1.198293
H	-2.546099	-1.141476	-1.311131
H	-3.974303	-1.677052	2.566959
H	-3.497726	-3.295675	2.124670
H	-0.730848	0.255150	-2.245062
H	-0.487535	1.024823	-0.671707
H	-5.710751	-2.746728	1.120274
H	-5.022436	-1.364359	0.287872
H	-4.526571	-2.997475	-0.154341
H	-4.442987	1.726349	-0.087086
H	-0.937729	2.868145	1.938836
H	-4.028509	4.419205	-0.376897
H	3.775859	0.388949	1.348458
H	4.119128	-1.046954	-2.679387

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	C18	1.719099
Cl2	C19	1.719933
Cl3	C23	1.722962
O4	C12	1.423472
O4	C15	1.344880
O5	C13	1.204274
N6	C9	1.464043
N6	C10	1.454455
N6	C13	1.354739
N7	C13	1.425242
N7	C16	1.376994
N7	C17	1.364008
N8	C20	1.366151
N8	C17	1.296836
C9	C11	1.522108
C9	H25	1.089756
C9	H24	1.089369
C10	C12	1.514435
C10	H27	1.089967
C10	H26	1.088808
C11	C14	1.521223
C11	H29	1.093160
C11	H28	1.091654
C12	H30	1.095508
C12	H31	1.094690
C14	H34	1.092032
C14	H33	1.091036
C14	H32	1.089660
C15	C18	1.393351
C15	C19	1.392140
C16	C20	1.360259
C16	H35	1.076624
C17	H36	1.078877
C18	C21	1.384425
C19	C22	1.384532
C20	H37	1.078289
C21	C23	1.384809
C21	H38	1.080365
C22	C23	1.384756
C22	H39	1.080301

Total SCF energy

	Value	Units
Total Energy	-2276.63886114	Eh
Nuclear Repulsion	2437.07535601	Eh
Electronic Energy	-4713.71421714	Eh
One Electron Energy	-7972.66621562	Eh
Two Electron Energy	3258.95199848	Eh
Potential Energy	-4547.51859187	Eh
Kinetic Energy	2270.87973073	Eh
Virial Ratio	2.00253608
Dispersion correction	-0.023589324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.78533	43.45070	-0.33463
y	-4.78958	3.54506	-1.24452
z	5.54262	-6.80106	-1.25844
μ [Debye]			4.57840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63886114	Eh
Final Single Point Energy	-2276.66245046
Nuclear Repulsion	2437.07535601	Eh
Dispersion correction	-0.023589324	Eh

Report data

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