propisochlor_CONF101_water

Title:	propisochlor_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366167
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF101_water
Cl	1.489109	3.130455	1.788454
O	-2.274365	-0.352266	-1.095774
O	-0.998540	1.738413	1.378958
N	-0.278699	-0.049299	0.185525
C	0.830573	-0.819511	-0.285992
C	1.410757	-1.763663	0.568209
C	1.299267	-0.625568	-1.592105
C	-1.605028	-0.650326	0.092547
C	0.936583	-1.998479	1.978134
C	2.476361	-2.522329	0.088268
C	-3.149954	0.782133	-1.070866
C	2.366016	-1.403041	-2.030522
C	-0.089509	1.103120	0.878285
C	2.949599	-2.347793	-1.199687
C	0.692459	0.393267	-2.510042
C	0.178616	-3.314232	2.133020
C	-3.238899	1.318330	-2.484379
C	-4.510641	0.384349	-0.526336
C	1.361753	1.544309	0.998215
H	-2.182901	-0.369605	0.975714
H	-1.465334	-1.730217	0.113509
H	1.807908	-2.013690	2.636659
H	0.308069	-1.179511	2.327455
H	2.941819	-3.250936	0.741533
H	-2.726041	1.560081	-0.429956
H	2.746058	-1.260795	-3.034607
H	3.782338	-2.940231	-1.556196
H	0.572017	1.364819	-2.028875
H	1.319529	0.534692	-3.388773
H	-0.292201	0.083138	-2.858962
H	-0.132823	-3.454768	3.168390
H	0.799722	-4.166537	1.855488
H	-0.716647	-3.338258	1.511142
H	-3.896713	2.187068	-2.512919
H	-2.261072	1.630959	-2.853328
H	-3.643822	0.571413	-3.169955
H	-4.440179	-0.027446	0.482203
H	-4.988044	-0.359770	-1.166868
H	-5.166113	1.254638	-0.476237
H	1.834348	1.619652	0.020248
H	1.931997	0.829672	1.591456

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	C19	1.776670
O2	C8	1.396051
O2	C11	1.433226
O3	C13	1.216802
N4	C8	1.459119
N4	C13	1.357858
N4	C5	1.430398
C5	C7	1.401149
C5	C6	1.399177
C6	C9	1.505944
C6	C10	1.393352
C7	C15	1.499616
C7	C12	1.390909
C8	H21	1.089091
C8	H20	1.092120
C9	C16	1.526339
C9	H23	1.089846
C9	H22	1.092288
C10	C14	1.383201
C10	H24	1.083639
C11	C18	1.518622
C11	H25	1.093467
C11	C17	1.514410
C12	H26	1.082983
C12	C14	1.386871
C13	C19	1.521576
C14	H27	1.082375
C15	H28	1.090844
C15	H29	1.088754
C15	H30	1.089716
C16	H32	1.090514
C16	H33	1.090324
C16	H31	1.090292
C17	H35	1.090874
C17	H34	1.090064
C17	H36	1.091724
C18	H39	1.090668
C18	H38	1.091745
C18	H37	1.091646
C19	H40	1.088780
C19	H41	1.089871

Solvation input


CPCM Dielectric	-0.03180697Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1250.36059551	Eh
Nuclear Repulsion	1672.63864618	Eh
Electronic Energy	-2922.99924169	Eh
One Electron Energy	-5032.72117697	Eh
Two Electron Energy	2109.72193527	Eh
Potential Energy	-2496.39630688	Eh
Kinetic Energy	1246.03571137	Eh
Virial Ratio	2.00347092
Dispersion correction	-0.022631079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.43155	16.28079	0.84924
y	-15.91972	14.11488	-1.80484
z	-10.14133	9.46080	-0.68053
μ [Debye]			5.35697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36059551	Eh
Final Single Point Energy	-1250.38322659
CPCM Dielectric	-0.03180697	Eh
Nuclear Repulsion	1672.63864618	Eh
Dispersion correction	-0.022631079	Eh

Report data

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