procymidone_CONF2_gas

Title:	procymidone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397466
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_CONF2_gas
Cl	3.289188	-1.540351	-2.214463
Cl	3.286666	1.505071	2.200533
O	-1.389129	-0.729438	2.147796
O	-1.427181	0.448240	-2.247189
N	-1.053931	0.005024	-0.012960
C	-3.255832	-0.080577	0.759825
C	-3.267320	0.314425	-0.690066
C	-3.514516	1.348481	0.372338
C	-1.823935	-0.320878	1.109841
C	-1.841252	0.283574	-1.135339
C	-4.290102	-0.923581	1.443752
C	-4.316449	-0.071334	-1.689787
C	0.357640	-0.006939	-0.017598
C	1.042901	0.682113	0.974004
C	1.042117	-0.702929	-1.004078
C	2.426421	-0.688468	-0.988261
C	2.425909	0.659682	0.968397
C	3.137431	-0.016527	-0.008633
H	-4.537210	1.691258	0.474082
H	-2.774211	2.113755	0.573433
H	-5.293304	-0.659311	1.112149
H	-4.137080	-1.983186	1.240896
H	-4.246229	-0.779462	2.522289
H	-4.167273	-1.089019	-2.049785
H	-5.312860	-0.012752	-1.253852
H	-4.288215	0.595870	-2.549914
H	0.512579	1.225923	1.741717
H	0.514214	-1.245773	-1.772954
H	4.217731	-0.020107	-0.005773

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	1.724425
Cl2	C17	1.724455
O3	C9	1.197217
O4	C10	1.197823
N5	C9	1.399929
N5	C13	1.411629
N5	C10	1.398999
C6	C9	1.493514
C6	C11	1.499375
C6	C8	1.503087
C6	C7	1.502778
C7	C8	1.503024
C7	C10	1.494286
C7	C12	1.499641
C8	H20	1.083575
C8	H19	1.083398
C11	H21	1.089134
C11	H23	1.089007
C11	H22	1.089646
C12	H25	1.089177
C12	H24	1.089741
C12	H26	1.088934
C13	C14	1.388398
C13	C15	1.387823
C14	H27	1.079979
C14	C17	1.383201
C15	C16	1.384470
C15	H28	1.079135
C16	C18	1.384453
C17	C18	1.384958
C18	H29	1.080310

Total SCF energy

	Value	Units
Total Energy	-1627.71217910	Eh
Nuclear Repulsion	1520.78497691	Eh
Electronic Energy	-3148.49715601	Eh
One Electron Energy	-5254.15250495	Eh
Two Electron Energy	2105.65534895	Eh
Potential Energy	-3251.16566715	Eh
Kinetic Energy	1623.45348805	Eh
Virial Ratio	2.00262323
Dispersion correction	-0.014598697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.58553	34.94737	-1.63816
y	-0.10645	0.33866	0.23221
z	0.07712	-0.01112	0.06600
μ [Debye]			4.20884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1627.7121791	Eh
Final Single Point Energy	-1627.7267778
Nuclear Repulsion	1520.78497691	Eh
Dispersion correction	-0.014598697	Eh

Report data

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