propisochlor_CONF228_water

Title:	propisochlor_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366143
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_CONF228_water
Cl	0.498744	3.946683	0.621951
O	-2.192044	0.007326	0.371807
O	1.735653	1.338846	0.649380
N	0.063986	0.071579	-0.178856
C	0.843234	-1.117283	-0.013596
C	1.479106	-1.664667	-1.130246
C	0.937318	-1.708824	1.251213
C	-1.278073	-0.054354	-0.691979
C	1.432544	-1.018205	-2.488987
C	2.219776	-2.832697	-0.962041
C	-3.549851	0.189642	-0.024906
C	1.684391	-2.875899	1.375547
C	0.607879	1.257165	0.199244
C	2.323365	-3.435151	0.279449
C	0.273357	-1.115200	2.457751
C	2.594131	-0.052169	-2.709275
C	-4.139349	-1.082052	-0.611719
C	-4.310842	0.651681	1.200820
C	-0.281245	2.474889	0.013630
H	-1.335666	-1.009105	-1.220746
H	-1.486839	0.734388	-1.424206
H	1.474234	-1.801345	-3.248541
H	0.490914	-0.492027	-2.647787
H	2.715174	-3.271325	-1.820025
H	-3.589285	0.981799	-0.785660
H	1.765316	-3.349598	2.346056
H	2.897858	-4.345122	0.394782
H	0.351435	-1.792321	3.306856
H	0.740727	-0.173395	2.750059
H	-0.782784	-0.913577	2.290633
H	2.546372	0.383572	-3.707810
H	3.553137	-0.563010	-2.614786
H	2.581409	0.766195	-1.989488
H	-4.115247	-1.896047	0.115342
H	-5.179224	-0.914170	-0.893114
H	-3.611571	-1.408389	-1.508876
H	-5.353395	0.838321	0.944196
H	-3.897083	1.577664	1.602268
H	-4.291720	-0.104305	1.988191
H	-1.225097	2.351991	0.541601
H	-0.502642	2.625457	-1.043175

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	1.773306
O2	C8	1.403848
O2	C11	1.426275
O3	C13	1.217033
N4	C8	1.442316
N4	C13	1.358084
N4	C5	1.431059
C5	C6	1.396735
C5	C7	1.399469
C6	C9	1.505410
C6	C10	1.393262
C7	C12	1.391273
C7	C15	1.499656
C8	H20	1.092914
C8	H21	1.096291
C9	C16	1.526773
C9	H23	1.090297
C9	H22	1.091773
C10	C14	1.383828
C10	H24	1.083490
C11	H25	1.099006
C11	C18	1.514923
C11	C17	1.519560
C12	C14	1.386536
C12	H26	1.082972
C13	C19	1.519160
C14	H27	1.082308
C15	H28	1.088838
C15	H30	1.088124
C15	H29	1.091272
C16	H33	1.089943
C16	H32	1.090678
C16	H31	1.090515
C17	H34	1.091690
C17	H36	1.090842
C17	H35	1.090279
C18	H38	1.090780
C18	H37	1.089774
C18	H39	1.091711
C19	H40	1.088446
C19	H41	1.090195

Solvation input


CPCM Dielectric	-0.03977550Eh
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	-1250.36120284	Eh
Nuclear Repulsion	1663.24370721	Eh
Electronic Energy	-2913.60491005	Eh
One Electron Energy	-5014.46982329	Eh
Two Electron Energy	2100.86491324	Eh
Potential Energy	-2496.40546591	Eh
Kinetic Energy	1246.04426308	Eh
Virial Ratio	2.00346452
Dispersion correction	-0.021611175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.26079	13.55558	-2.70520
y	-16.45005	15.21676	-1.23329
z	-7.50704	5.62650	-1.88054
μ [Debye]			8.94177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36120284	Eh
Final Single Point Energy	-1250.38281401
CPCM Dielectric	-0.0397755	Eh
Nuclear Repulsion	1663.24370721	Eh
Dispersion correction	-0.021611175	Eh

Report data

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