prochloraz_CONF241_gas

Title:	prochloraz_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210817
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_CONF241_gas
Cl	2.446047	-2.797189	1.333222
Cl	0.733403	1.594869	-1.217605
Cl	5.923144	0.242988	-1.403022
O	0.482797	-0.801069	0.474126
O	-3.090853	-0.356434	-1.592165
N	-2.310143	-0.384916	0.535805
N	-3.276778	1.553792	-0.374016
N	-3.134263	3.725279	-0.009403
C	-2.500125	0.004973	1.928338
C	-1.704597	-1.686059	0.304044
C	-3.605759	-0.780850	2.627217
C	-0.358488	-1.578402	-0.375838
C	-2.899424	0.196794	-0.536354
C	-4.973582	-0.598905	1.986510
C	1.725000	-0.575190	0.014965
C	-4.402303	2.118220	-0.926604
C	-2.542556	2.584252	0.149333
C	2.776393	-1.426279	0.347885
C	2.011396	0.527543	-0.786664
C	-4.301204	3.448404	-0.669203
C	4.071796	-1.184192	-0.076081
C	3.297735	0.792526	-1.225619
C	4.316925	-0.072954	-0.865397
H	-1.548052	-0.127727	2.444997
H	-2.736734	1.063496	1.990819
H	-2.354542	-2.323821	-0.297092
H	-1.575330	-2.177255	1.268631
H	-3.633837	-0.442451	3.666372
H	-3.352963	-1.844163	2.668556
H	0.057684	-2.582159	-0.515983
H	-0.453033	-1.110528	-1.359770
H	-5.249084	0.455158	1.923402
H	-5.008841	-1.012993	0.978097
H	-5.744854	-1.105579	2.566087
H	-5.147388	1.529476	-1.432184
H	-1.571983	2.430876	0.595896
H	-5.003148	4.225794	-0.924425
H	4.871834	-1.855159	0.201463
H	3.496594	1.658188	-1.840864

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	1.720294
Cl2	C19	1.719931
Cl3	C23	1.723020
O4	C12	1.426340
O4	C15	1.343473
O5	C13	1.207246
N6	C9	1.458511
N6	C10	1.453744
N6	C13	1.354682
N7	C13	1.417813
N7	C16	1.375041
N7	C17	1.369242
N8	C20	1.368849
N8	C17	1.295090
C9	C11	1.525902
C9	H24	1.091324
C9	H25	1.086443
C10	C12	1.511899
C10	H26	1.091116
C10	H27	1.090143
C11	C14	1.521364
C11	H29	1.093732
C11	H28	1.093227
C12	H30	1.095613
C12	H31	1.093603
C14	H32	1.091299
C14	H33	1.090692
C14	H34	1.089719
C15	C19	1.393073
C15	C18	1.393060
C16	C20	1.358626
C16	H35	1.075817
C17	H36	1.079331
C18	C21	1.384349
C19	C22	1.384762
C20	H37	1.078053
C21	C23	1.384904
C21	H38	1.080411
C22	C23	1.384761
C22	H39	1.080482

Total SCF energy

	Value	Units
Total Energy	-2276.64136604	Eh
Nuclear Repulsion	2409.58843333	Eh
Electronic Energy	-4686.22979937	Eh
One Electron Energy	-7917.87505278	Eh
Two Electron Energy	3231.64525341	Eh
Potential Energy	-4547.51356744	Eh
Kinetic Energy	2270.87220140	Eh
Virial Ratio	2.00254051
Dispersion correction	-0.023050454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.51949	45.58611	0.06663
y	-2.71908	1.35761	-1.36148
z	13.68702	-12.83092	0.85610
μ [Debye]			4.09140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64136604	Eh
Final Single Point Energy	-2276.66441649
Nuclear Repulsion	2409.58843333	Eh
Dispersion correction	-0.023050454	Eh

Report data

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