prochloraz_CONF773_water

Title:	prochloraz_CONF773_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210741
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_CONF773_water
Cl	0.679898	-2.635598	-0.817680
Cl	2.038607	2.300095	0.747394
Cl	5.811703	-1.075595	-1.043793
O	0.219306	0.075095	0.210423
O	-4.156992	-0.108637	-0.928395
N	-2.533401	-0.363832	0.622017
N	-3.034255	1.755632	-0.314541
N	-3.608811	3.867421	-0.595340
C	-2.806479	-1.798306	0.685882
C	-1.674047	0.166411	1.667276
C	-4.010905	-2.146185	1.551009
C	-0.225494	-0.252715	1.526644
C	-3.274427	0.357416	-0.229719
C	-4.219165	-3.650564	1.622277
C	1.510261	-0.202942	-0.050128
C	-1.859326	2.471798	-0.411162
C	-4.050889	2.654605	-0.450262
C	1.892517	-1.442757	-0.552609
C	2.499798	0.756104	0.142213
C	-2.240325	3.762019	-0.584146
C	3.211123	-1.725310	-0.864688
C	3.826651	0.505923	-0.161178
C	4.163680	-0.741666	-0.658823
H	-2.935174	-2.184527	-0.324971
H	-1.917176	-2.286124	1.086339
H	-2.022249	-0.202846	2.635282
H	-1.754401	1.248494	1.717291
H	-4.905797	-1.669041	1.147370
H	-3.867795	-1.746363	2.558377
H	0.359609	0.276469	2.283252
H	-0.100469	-1.322919	1.707867
H	-3.351954	-4.155486	2.051433
H	-5.082277	-3.897263	2.240615
H	-4.392882	-4.075346	0.632018
H	-0.886887	2.014795	-0.386198
H	-5.087587	2.361244	-0.406748
H	-1.602194	4.622298	-0.707429
H	3.486231	-2.693825	-1.257247
H	4.578313	1.267226	-0.007692

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	1.721504
Cl2	C19	1.721293
Cl3	C23	1.725019
O4	C12	1.427496
O4	C15	1.346015
O5	C13	1.218308
N6	C9	1.461631
N6	C10	1.453346
N6	C13	1.339691
N7	C13	1.421227
N7	C16	1.379379
N7	C17	1.363861
N8	C20	1.372585
N8	C17	1.299001
C9	C11	1.523190
C9	H25	1.090501
C9	H24	1.089749
C10	C12	1.514513
C10	H26	1.092992
C10	H27	1.086214
C11	C14	1.520397
C11	H29	1.093219
C11	H28	1.091523
C12	H30	1.093086
C12	H31	1.092616
C14	H34	1.091435
C14	H32	1.091410
C14	H33	1.090030
C15	C19	1.391383
C15	C18	1.391312
C16	C20	1.356375
C16	H35	1.074762
C17	H36	1.078284
C18	C21	1.384179
C19	C22	1.383899
C20	H37	1.078188
C21	C23	1.384666
C21	H38	1.080652
C22	C23	1.384817
C22	H39	1.080803

Solvation input


CPCM Dielectric	-0.03555787Eh
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	-2276.65663216	Eh
Nuclear Repulsion	2400.93683945	Eh
Electronic Energy	-4677.59347162	Eh
One Electron Energy	-7899.81073859	Eh
Two Electron Energy	3222.21726697	Eh
Potential Energy	-4547.50031147	Eh
Kinetic Energy	2270.84367931	Eh
Virial Ratio	2.00255982
Dispersion correction	-0.022211796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.04248	41.11970	2.07722
y	-9.60830	7.67028	-1.93802
z	15.55943	-12.98499	2.57445
μ [Debye]			9.74492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65663216	Eh
Final Single Point Energy	-2276.67884396
CPCM Dielectric	-0.03555787	Eh
Nuclear Repulsion	2400.93683945	Eh
Dispersion correction	-0.022211796	Eh

Report data

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