procymidone_CONF3_gas

Title:	procymidone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397465
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_gas
Cl	3.312091	-1.360626	2.294990
Cl	3.256500	1.340534	-2.338160
O	-1.394237	-1.895715	-1.240244
O	-1.378548	2.049074	1.009274
N	-1.057749	-0.008605	0.031463
C	-3.263620	-0.681697	-0.291094
C	-3.257854	0.623099	0.459125
C	-3.553566	-0.659668	1.183185
C	-1.830223	-0.992152	-0.587039
C	-1.821928	1.028379	0.568090
C	-4.289130	-1.096948	-1.303097
C	-4.279834	1.710577	0.315725
C	0.356487	-0.006841	0.014499
C	1.024066	0.601321	-1.035361
C	1.048854	-0.615784	1.047578
C	2.433063	-0.608921	1.017556
C	2.408185	0.591736	-1.038944
C	3.128109	-0.009188	-0.019393
H	-4.586645	-0.817944	1.468728
H	-2.838735	-1.068214	1.887511
H	-5.294277	-0.836886	-0.973461
H	-4.115767	-0.614269	-2.264764
H	-4.257372	-2.174443	-1.458507
H	-5.285528	1.296976	0.251188
H	-4.248562	2.379725	1.174446
H	-4.103236	2.306177	-0.579626
H	0.471954	1.072058	-1.835851
H	0.515213	-1.086593	1.860844
H	4.208466	-0.010290	-0.033086

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	1.723249
Cl2	C17	1.722875
O3	C9	1.197158
O4	C10	1.197100
N5	C10	1.395448
N5	C13	1.414339
N5	C9	1.395215
C6	C8	1.502682
C6	C9	1.496193
C6	C11	1.499418
C6	C7	1.505109
C7	C10	1.495998
C7	C8	1.502398
C7	C12	1.499205
C8	H19	1.083438
C8	H20	1.083498
C11	H23	1.089108
C11	H21	1.089318
C11	H22	1.089879
C12	H25	1.089100
C12	H24	1.089335
C12	H26	1.089761
C13	C14	1.384821
C13	C15	1.384715
C14	C17	1.384157
C14	H27	1.080373
C15	C16	1.384552
C15	H28	1.080664
C16	C18	1.384930
C17	C18	1.385238
C18	H29	1.080444

Total SCF energy

	Value	Units
Total Energy	-1627.71019846	Eh
Nuclear Repulsion	1518.68784806	Eh
Electronic Energy	-3146.39804651	Eh
One Electron Energy	-5249.91212465	Eh
Two Electron Energy	2103.51407813	Eh
Potential Energy	-3251.17750061	Eh
Kinetic Energy	1623.46730215	Eh
Virial Ratio	2.00261348
Dispersion correction	-0.014681445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.59957	35.12910	-1.47046
y	0.42964	-0.52422	-0.09458
z	-0.38122	0.55791	0.17668
μ [Debye]			3.77217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1627.71019846	Eh
Final Single Point Energy	-1627.7248799
Nuclear Repulsion	1518.68784806	Eh
Dispersion correction	-0.014681445	Eh

Report data

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