prochloraz_CONF21_water

Title:	prochloraz_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210747
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_CONF21_water
Cl	0.925078	-2.591624	-2.190957
Cl	2.012625	-0.260568	2.533974
Cl	2.888331	2.399229	-2.027417
O	1.052287	-2.452724	0.696563
O	-1.821966	-0.155008	2.461659
N	-1.579789	-0.830045	0.305350
N	-1.715578	1.448718	0.866550
N	-2.238382	3.588554	0.951146
C	-2.104341	-0.656888	-1.054430
C	-1.422333	-2.215930	0.743046
C	-3.564641	-1.068941	-1.191165
C	-0.138972	-2.516397	1.492491
C	-1.722194	0.091995	1.276176
C	-4.525731	-0.225930	-0.367257
C	1.429807	-1.302731	0.110901
C	-0.951729	2.076053	-0.094115
C	-2.462893	2.417783	1.466711
C	1.450417	-1.224837	-1.283004
C	1.913769	-0.198454	0.814737
C	-1.286476	3.388020	-0.017813
C	1.902014	-0.102932	-1.955559
C	2.365449	0.941363	0.170584
C	2.347470	0.977191	-1.212749
H	-1.992914	0.374427	-1.376647
H	-1.485308	-1.253862	-1.722659
H	-1.476474	-2.847234	-0.142594
H	-2.247592	-2.520011	1.393260
H	-3.686332	-2.126281	-0.942629
H	-3.813923	-0.977133	-2.250778
H	-0.041953	-1.906062	2.387323
H	-0.188935	-3.555166	1.812560
H	-5.556881	-0.503548	-0.585449
H	-4.386627	-0.361558	0.706574
H	-4.421186	0.837658	-0.590577
H	-0.244188	1.556773	-0.715324
H	-3.161837	2.199232	2.257804
H	-0.891072	4.199992	-0.605750
H	1.902352	-0.075175	-3.035995
H	2.727406	1.782956	0.744025

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	1.722924
Cl2	C19	1.723197
Cl3	C23	1.725806
O4	C12	1.434104
O4	C15	1.344621
O5	C13	1.215045
N6	C9	1.467699
N6	C10	1.461864
N6	C13	1.346455
N7	C13	1.417228
N7	C16	1.378366
N7	C17	1.362997
N8	C20	1.373033
N8	C17	1.298814
C9	C11	1.523470
C9	H25	1.089087
C9	H24	1.086209
C10	C12	1.516233
C10	H27	1.093753
C10	H26	1.088960
C11	C14	1.520916
C11	H28	1.092953
C11	H29	1.092406
C12	H31	1.088109
C12	H30	1.087495
C14	H34	1.091797
C14	H33	1.091264
C14	H32	1.089931
C15	C18	1.396232
C15	C19	1.396077
C16	C20	1.356147
C16	H35	1.075252
C17	H36	1.078015
C18	C21	1.383814
C19	C22	1.384966
C20	H37	1.077642
C21	C23	1.384508
C21	H38	1.080793
C22	C23	1.383914
C22	H39	1.080799

Solvation input


CPCM Dielectric	-0.03058091Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.65130971	Eh
Nuclear Repulsion	2575.99381162	Eh
Electronic Energy	-4852.64512134	Eh
One Electron Energy	-8250.35488392	Eh
Two Electron Energy	3397.70976258	Eh
Potential Energy	-4547.49257098	Eh
Kinetic Energy	2270.84126127	Eh
Virial Ratio	2.00255854
Dispersion correction	-0.028328474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.21813	34.76737	-0.45076
y	-4.27685	2.41616	-1.86069
z	-0.31839	-1.54205	-1.86044
μ [Debye]			6.78550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65130971	Eh
Final Single Point Energy	-2276.67963819
CPCM Dielectric	-0.03058091	Eh
Nuclear Repulsion	2575.99381162	Eh
Dispersion correction	-0.028328474	Eh

Report data

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