pencycuron_CONF10_octanol

Title:	pencycuron_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396734
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF10_octanol
Cl	1.694522	5.034836	-0.693835
O	-0.683596	-2.722650	-0.785559
N	-1.509180	-0.885216	0.268380
N	0.737968	-1.417030	0.413697
C	-2.858314	-1.158925	-0.209720
C	-3.610671	0.037632	-0.790769
C	-3.819907	-1.700317	0.852299
C	-5.034999	-0.500694	-0.924587
C	-5.214176	-1.509900	0.235081
C	-1.321842	0.183253	1.225623
C	-0.500402	-1.738936	-0.079794
C	-0.564388	1.387697	0.709919
C	-0.456141	1.676680	-0.645183
C	0.041435	2.245545	1.624073
C	1.951645	-2.065516	0.172321
C	0.232991	2.798825	-1.082324
C	0.732040	3.371526	1.205442
C	0.821898	3.638525	-0.151968
C	3.109654	-1.339411	0.471520
C	2.084549	-3.370957	-0.305603
C	4.363971	-1.895608	0.294652
C	3.350983	-3.912472	-0.485266
C	4.496707	-3.189285	-0.192216
H	-2.768211	-1.901313	-1.001496
H	-3.193774	0.375688	-1.740441
H	-3.590759	0.886976	-0.101623
H	-3.727788	-1.116080	1.772084
H	-3.602048	-2.737732	1.109960
H	-5.147325	-1.008285	-1.884474
H	-5.779117	0.295622	-0.902613
H	-5.925153	-1.145955	0.977037
H	-5.611328	-2.454701	-0.137374
H	-0.839777	-0.190288	2.134851
H	-2.307411	0.512715	1.557007
H	0.852670	-0.529219	0.876724
H	-0.902869	1.022454	-1.382522
H	-0.018701	2.031651	2.684971
H	0.310921	3.008100	-2.140816
H	1.199271	4.024156	1.930758
H	3.023283	-0.324726	0.844849
H	1.220324	-3.971816	-0.534824
H	5.241424	-1.309031	0.535621
H	3.433144	-4.925064	-0.859938
H	5.476178	-3.625549	-0.337644

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	C18	1.733429
O2	C11	1.224483
N3	C10	1.446733
N3	C11	1.366637
N3	C5	1.457278
N4	C15	1.397071
N4	H35	1.007849
N4	C11	1.371392
C5	H24	1.089113
C5	C7	1.531552
C5	C6	1.528204
C6	H26	1.093940
C6	H25	1.090854
C6	C8	1.528533
C7	H27	1.093537
C7	H28	1.090909
C7	C9	1.536621
C8	H30	1.090098
C8	H29	1.091627
C8	C9	1.547718
C9	H31	1.090157
C9	H32	1.090459
C10	H33	1.094813
C10	H34	1.090737
C10	C12	1.513398
C12	C13	1.389795
C12	C14	1.392337
C13	C16	1.387517
C13	H36	1.082241
C14	C17	1.385648
C14	H37	1.083915
C15	C19	1.399190
C15	C20	1.396514
C16	C18	1.384727
C16	H38	1.081792
C17	H39	1.081811
C17	C18	1.386335
C19	C21	1.383455
C19	H40	1.084629
C20	C22	1.389018
C20	H41	1.077246
C21	H42	1.082618
C21	C23	1.388618
C22	C23	1.386204
C22	H43	1.082808
C23	H44	1.082053

Solvation input


CPCM Dielectric	-0.02921733Eh
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	-1381.74151338	Eh
Nuclear Repulsion	1994.66285443	Eh
Electronic Energy	-3376.40436781	Eh
One Electron Energy	-5848.69532720	Eh
Two Electron Energy	2472.29095938	Eh
Potential Energy	-2758.59696477	Eh
Kinetic Energy	1376.85545138	Eh
Virial Ratio	2.00354871
Dispersion correction	-0.021982636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.93759	22.05998	-0.87761
y	-19.35942	20.58465	1.22523
z	4.17381	-2.60162	1.57220
μ [Debye]			5.53575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.74151338	Eh
Final Single Point Energy	-1381.76349602
CPCM Dielectric	-0.02921733	Eh
Nuclear Repulsion	1994.66285443	Eh
Dispersion correction	-0.021982636	Eh

Report data

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