procymidone_CONF3_octanol

Title:	procymidone_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
procymidone_CONF3_octanol
Cl	3.304286	-1.346810	2.303240
Cl	3.259805	1.331096	-2.346307
O	-1.382386	-1.902453	-1.223875
O	-1.364220	2.032012	1.028384
N	-1.059044	-0.003935	0.019792
C	-3.259853	-0.684677	-0.288760
C	-3.253310	0.619446	0.465163
C	-3.545389	-0.666700	1.187672
C	-1.831149	-0.988625	-0.580775
C	-1.821963	1.016728	0.570730
C	-4.288108	-1.082887	-1.303897
C	-4.277840	1.702367	0.313105
C	0.355425	-0.004622	0.008080
C	1.021727	0.599705	-1.045925
C	1.040951	-0.610058	1.048749
C	2.425482	-0.601127	1.017867
C	2.406281	0.587809	-1.042789
C	3.126259	-0.007440	-0.019546
H	-4.579326	-0.823661	1.470903
H	-2.824359	-1.074569	1.886460
H	-5.287620	-0.805394	-0.972703
H	-4.105354	-0.600248	-2.264253
H	-4.283667	-2.161584	-1.459646
H	-5.278335	1.279446	0.234063
H	-4.271575	2.367877	1.176267
H	-4.093652	2.301398	-0.578904
H	0.466229	1.066176	-1.848084
H	0.499318	-1.075647	1.860993
H	4.207565	-0.008751	-0.030430

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	C16	1.726419
Cl2	C17	1.726308
O3	C9	1.204179
O4	C10	1.204067
N5	C10	1.388283
N5	C13	1.414518
N5	C9	1.387963
C6	C8	1.503897
C6	C9	1.489581
C6	C11	1.498794
C6	C7	1.506380
C7	C10	1.489205
C7	C8	1.503829
C7	C12	1.498500
C8	H19	1.083458
C8	H20	1.083765
C11	H23	1.089892
C11	H21	1.088906
C11	H22	1.090240
C12	H25	1.089950
C12	H24	1.089082
C12	H26	1.090158
C13	C14	1.385675
C13	C15	1.385457
C14	C17	1.384609
C14	H27	1.081495
C15	C16	1.384904
C15	H28	1.081610
C16	C18	1.385561
C17	C18	1.385538
C18	H29	1.081362

Solvation input


CPCM Dielectric	-0.02752960Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1627.73311992	Eh
Nuclear Repulsion	1519.64412744	Eh
Electronic Energy	-3147.37724736	Eh
One Electron Energy	-5251.84745931	Eh
Two Electron Energy	2104.47021195	Eh
Potential Energy	-3251.16306880	Eh
Kinetic Energy	1623.42994888	Eh
Virial Ratio	2.00265067
Dispersion correction	-0.014707800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.61316	34.59032	-2.02285
y	0.44613	-0.60398	-0.15785
z	-0.41227	0.70540	0.29314
μ [Debye]			5.21084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1627.73311992	Eh
Final Single Point Energy	-1627.74782772
CPCM Dielectric	-0.0275296	Eh
Nuclear Repulsion	1519.64412744	Eh
Dispersion correction	-0.014707800	Eh

Report data

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