prochloraz_CONF355_octanol

Title:	prochloraz_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210755
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_CONF355_octanol
Cl	2.668079	-1.819740	2.317292
Cl	0.286004	1.373801	-1.309481
Cl	4.596727	-1.491693	-2.669218
O	0.580410	0.064628	1.303017
O	-3.306389	1.053110	-1.157179
N	-2.191369	-0.198445	0.353900
N	-2.599784	2.115788	0.707088
N	-3.252502	4.083145	1.462982
C	-2.322741	-1.361929	-0.519257
C	-1.755051	-0.464490	1.711479
C	-3.683540	-2.042779	-0.427693
C	-0.313969	-0.925168	1.822203
C	-2.716429	0.951126	-0.100274
C	-3.730785	-3.294804	-1.289591
C	1.502896	-0.317141	0.403436
C	-1.546385	2.625839	1.438801
C	-3.591322	3.054493	0.749310
C	2.534822	-1.205652	0.712021
C	1.489643	0.219934	-0.884349
C	-1.974770	3.831871	1.891108
C	3.485668	-1.580921	-0.221411
C	2.437375	-0.124959	-1.832869
C	3.419102	-1.037611	-1.492130
H	-2.112332	-1.064312	-1.546623
H	-1.543166	-2.073966	-0.244405
H	-2.366778	-1.267937	2.133684
H	-1.926790	0.399464	2.347316
H	-4.464423	-1.348050	-0.741747
H	-3.895218	-2.306832	0.612234
H	-0.100968	-1.089798	2.878620
H	-0.168029	-1.876621	1.307739
H	-4.708360	-3.774045	-1.231989
H	-3.540619	-3.064004	-2.339407
H	-2.986776	-4.027881	-0.971985
H	-0.599872	2.128583	1.544404
H	-4.537184	2.911530	0.251177
H	-1.426921	4.536961	2.496542
H	4.269229	-2.275700	0.046797
H	2.399016	0.308367	-2.822551

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	1.723878
Cl2	C19	1.720725
Cl3	C23	1.725841
O4	C12	1.431490
O4	C15	1.343865
O5	C13	1.214702
N6	C9	1.460602
N6	C10	1.450577
N6	C13	1.342935
N7	C13	1.421927
N7	C16	1.380292
N7	C17	1.366052
N8	C20	1.370777
N8	C17	1.297016
C9	C11	1.524374
C9	H25	1.090998
C9	H24	1.090105
C10	C12	1.516971
C10	H26	1.094529
C10	H27	1.086370
C11	C14	1.520745
C11	H29	1.093609
C11	H28	1.091355
C12	H31	1.091437
C12	H30	1.090179
C14	H34	1.091707
C14	H33	1.091579
C14	H32	1.090249
C15	C18	1.396262
C15	C19	1.395355
C16	C20	1.357427
C16	H35	1.074385
C17	H36	1.078531
C18	C21	1.384280
C19	C22	1.384499
C20	H37	1.078815
C21	C23	1.383598
C21	H38	1.081028
C22	C23	1.383049
C22	H39	1.081070

Solvation input


CPCM Dielectric	-0.02984925Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.66558651	Eh
Nuclear Repulsion	2453.04506165	Eh
Electronic Energy	-4729.71064816	Eh
One Electron Energy	-8004.21781798	Eh
Two Electron Energy	3274.50716982	Eh
Potential Energy	-4547.49678834	Eh
Kinetic Energy	2270.83120183	Eh
Virial Ratio	2.00256927
Dispersion correction	-0.023324976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.28069	37.35919	1.07849
y	-10.35090	7.17460	-3.17630
z	5.55765	-4.44757	1.11007
μ [Debye]			8.98096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.66558651	Eh
Final Single Point Energy	-2276.68891149
CPCM Dielectric	-0.02984925	Eh
Nuclear Repulsion	2453.04506165	Eh
Dispersion correction	-0.023324976	Eh

Report data

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