propisochlor_CONF118_water

Title:	propisochlor_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366161
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_CONF118_water
Cl	1.286437	2.890703	2.202618
O	-2.186698	-0.486223	-1.262616
O	-0.803844	2.399328	0.283768
N	-0.085274	0.444121	-0.609545
C	0.889102	-0.601035	-0.648133
C	0.754281	-1.732108	0.161602
C	1.940717	-0.472960	-1.567611
C	-1.145207	0.380835	-1.603543
C	-0.336244	-1.884769	1.190198
C	1.687961	-2.757622	0.008926
C	-3.136016	-0.016151	-0.300995
C	2.853900	-1.512822	-1.679347
C	0.006855	1.491878	0.246725
C	2.721883	-2.654735	-0.903051
C	2.085622	0.754295	-2.417223
C	0.192588	-2.190832	2.588097
C	-3.990032	1.117350	-0.845112
C	-3.983630	-1.212346	0.083173
C	1.218400	1.452337	1.163941
H	-0.715287	-0.019784	-2.521008
H	-1.489008	1.394230	-1.813222
H	-0.945092	-0.984029	1.240553
H	-1.008813	-2.688046	0.877432
H	1.597420	-3.652202	0.612556
H	-2.611094	0.333844	0.595948
H	3.672206	-1.427791	-2.383521
H	3.432830	-3.464123	-1.007096
H	1.315084	0.805807	-3.189707
H	2.013980	1.672968	-1.833337
H	3.050115	0.757096	-2.922781
H	0.730983	-3.137418	2.629688
H	-0.633462	-2.254647	3.296806
H	0.867708	-1.408245	2.937475
H	-3.411694	2.014217	-1.067709
H	-4.515583	0.813519	-1.752281
H	-4.737612	1.398783	-0.102870
H	-4.544918	-1.593146	-0.772444
H	-4.701279	-0.927113	0.852110
H	-3.374211	-2.023772	0.483368
H	2.141601	1.409084	0.586886
H	1.186746	0.576190	1.810119

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	1.775493
O2	C11	1.430695
O2	C8	1.397399
O3	C13	1.217403
N4	C13	1.356275
N4	C8	1.454474
N4	C5	1.429423
C5	C7	1.402761
C5	C6	1.397560
C6	C10	1.395259
C6	C9	1.506838
C7	C15	1.499664
C7	C12	1.388417
C8	H21	1.090474
C8	H20	1.089527
C9	H22	1.088377
C9	H23	1.093355
C9	C16	1.525601
C10	C14	1.382491
C10	H24	1.082977
C11	C17	1.519944
C11	H25	1.096607
C11	C18	1.515558
C12	H26	1.082920
C12	C14	1.387094
C13	C19	1.520095
C14	H27	1.082303
C15	H30	1.088964
C15	H29	1.090878
C15	H28	1.092297
C16	H33	1.091006
C16	H31	1.089782
C16	H32	1.090275
C17	H36	1.090414
C17	H34	1.090135
C17	H35	1.091546
C18	H38	1.089790
C18	H39	1.090853
C18	H37	1.091849
C19	H41	1.089120
C19	H40	1.089570

Solvation input


CPCM Dielectric	-0.03393320Eh
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	-1250.36234382	Eh
Nuclear Repulsion	1689.84314562	Eh
Electronic Energy	-2940.20548944	Eh
One Electron Energy	-5067.03245068	Eh
Two Electron Energy	2126.82696124	Eh
Potential Energy	-2496.39951637	Eh
Kinetic Energy	1246.03717256	Eh
Virial Ratio	2.00347114
Dispersion correction	-0.023418093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.00260	14.91640	0.91380
y	-16.07519	14.26974	-1.80545
z	-5.93886	5.30434	-0.63452
μ [Debye]			5.39034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36234382	Eh
Final Single Point Energy	-1250.38576191
CPCM Dielectric	-0.0339332	Eh
Nuclear Repulsion	1689.84314562	Eh
Dispersion correction	-0.023418093	Eh

Report data

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