propisochlor_CONF223_water

Title:	propisochlor_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366145
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_CONF223_water
Cl	1.821755	3.349208	1.303707
O	-2.180726	0.120017	-1.130217
O	-0.806369	2.226290	0.833865
N	-0.237916	0.150425	0.148322
C	0.779253	-0.790466	-0.204019
C	1.211598	-1.715707	0.750199
C	1.306221	-0.770638	-1.502983
C	-1.614826	-0.268564	0.094900
C	0.670036	-1.756198	2.153877
C	2.182034	-2.643479	0.376519
C	-3.576534	-0.164925	-1.226509
C	2.276009	-1.710583	-1.832120
C	0.053354	1.402198	0.586641
C	2.708928	-2.644257	-0.902038
C	0.868100	0.237451	-2.523999
C	-0.264514	-2.939813	2.390733
C	-4.400935	0.963251	-0.630709
C	-3.894411	-0.388293	-2.690454
C	1.533145	1.670369	0.803633
H	-2.154887	0.157400	0.945629
H	-1.639835	-1.357573	0.196954
H	1.511637	-1.828358	2.846557
H	0.151487	-0.829081	2.399575
H	2.531011	-3.365436	1.105263
H	-3.794083	-1.092075	-0.679564
H	2.698935	-1.707019	-2.829027
H	3.465209	-3.368280	-1.175990
H	1.447439	0.126102	-3.438854
H	-0.182282	0.122115	-2.785361
H	1.000922	1.263464	-2.176780
H	-1.134916	-2.902451	1.734980
H	-0.624353	-2.942919	3.420088
H	0.243220	-3.888951	2.214946
H	-5.463791	0.728736	-0.699896
H	-4.173400	1.126711	0.423535
H	-4.228343	1.897888	-1.167147
H	-3.332218	-1.230943	-3.094771
H	-3.664257	0.497049	-3.286243
H	-4.955351	-0.606451	-2.814657
H	2.114642	1.487900	-0.097834
H	1.916585	1.014177	1.585887

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	1.775351
O2	C8	1.404332
O2	C11	1.427846
O3	C13	1.216294
N4	C13	1.357902
N4	C8	1.440238
N4	C5	1.429704
C5	C7	1.401926
C5	C6	1.397686
C6	C9	1.505072
C6	C10	1.393608
C7	C15	1.500222
C7	C12	1.390078
C8	H21	1.094066
C8	H20	1.094007
C9	H23	1.090324
C9	H22	1.092385
C9	C16	1.526574
C10	C14	1.382869
C10	H24	1.083547
C11	H25	1.098218
C11	C18	1.514620
C11	C17	1.519011
C12	H26	1.082914
C12	C14	1.387162
C13	C19	1.519468
C14	H27	1.082229
C15	H30	1.091286
C15	H28	1.088573
C15	H29	1.088538
C16	H32	1.090443
C16	H31	1.090416
C16	H33	1.090669
C17	H35	1.090835
C17	H36	1.091375
C17	H34	1.090618
C18	H39	1.090235
C18	H37	1.090684
C18	H38	1.091680
C19	H41	1.090658
C19	H40	1.088153

Solvation input


CPCM Dielectric	-0.03749942Eh
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	-1250.36121213	Eh
Nuclear Repulsion	1660.43965413	Eh
Electronic Energy	-2910.80086627	Eh
One Electron Energy	-5008.57913423	Eh
Two Electron Energy	2097.77826796	Eh
Potential Energy	-2496.40973497	Eh
Kinetic Energy	1246.04852284	Eh
Virial Ratio	2.00346109
Dispersion correction	-0.021632547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.15785	19.48708	0.32923
y	-20.34283	17.34747	-2.99536
z	-7.56681	7.39037	-0.17644
μ [Debye]			7.67257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36121213	Eh
Final Single Point Energy	-1250.38284468
CPCM Dielectric	-0.03749942	Eh
Nuclear Repulsion	1660.43965413	Eh
Dispersion correction	-0.021632547	Eh

Report data

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