etobenzanid_CONF54_octanol

Title:	etobenzanid_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379484
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF54_octanol
Cl	-3.019495	-1.912570	-0.050372
Cl	-6.086688	-1.508869	0.012644
O	4.733572	-0.847600	-0.108680
O	6.944861	-1.000665	-0.524954
O	-0.549710	2.655241	-0.186334
N	-1.434217	0.556534	-0.076278
C	0.949242	0.829213	-0.085585
C	3.538512	-0.242439	-0.113216
C	-2.802190	0.796303	-0.037525
C	1.213405	-0.418710	0.485529
C	2.010953	1.537861	-0.638650
C	-0.401596	1.448294	-0.114324
C	2.486482	-0.946971	0.476615
C	3.293215	1.015745	-0.664763
C	-3.666927	-0.311441	-0.026405
C	-3.371506	2.070754	-0.005552
C	5.870717	-0.154715	-0.611100
C	-5.044424	-0.137316	0.006012
C	-4.746663	2.222890	0.031350
C	-5.596658	1.131759	0.034425
C	7.512082	-1.171952	0.772869
C	8.348672	0.009066	1.216996
H	0.433288	-0.992032	0.971596
H	1.840731	2.512183	-1.077728
H	2.677535	-1.911533	0.929635
H	4.079312	1.599363	-1.124046
H	-1.170600	-0.414298	-0.148303
H	-2.745339	2.946259	-0.012396
H	5.727892	0.082339	-1.670024
H	6.004481	0.778633	-0.047524
H	-5.163484	3.220674	0.055957
H	-6.669652	1.260108	0.059569
H	6.737253	-1.393481	1.513637
H	8.138431	-2.061286	0.694814
H	8.824341	-0.226055	2.170220
H	7.755944	0.912249	1.368121
H	9.137187	0.231140	0.497067

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	C15	1.727240
Cl2	C18	1.722648
O3	C17	1.423241
O3	C8	1.339555
O4	C17	1.369977
O4	C21	1.426683
O5	C12	1.218131
N6	H27	1.008561
N6	C9	1.389367
N6	C12	1.364914
C7	C12	1.486220
C7	C10	1.397593
C7	C11	1.391148
C8	C13	1.396794
C8	C14	1.395493
C9	C15	1.405344
C9	C16	1.396198
C10	H23	1.083301
C10	C13	1.378356
C11	H24	1.082159
C11	C14	1.384732
C13	H25	1.082639
C14	H26	1.081434
C15	C18	1.388837
C16	C19	1.384039
C16	H28	1.076402
C17	H30	1.098476
C17	H29	1.094492
C18	C20	1.384312
C19	C20	1.383137
C19	H31	1.081628
C20	H32	1.080936
C21	H34	1.090560
C21	H33	1.094611
C21	C22	1.513914
C22	H37	1.090583
C22	H36	1.090828
C22	H35	1.090953

Solvation input


CPCM Dielectric	-0.02668955Eh
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	-1819.68974627	Eh
Nuclear Repulsion	1897.52088521	Eh
Electronic Energy	-3717.21063148	Eh
One Electron Energy	-6265.80326503	Eh
Two Electron Energy	2548.59263354	Eh
Potential Energy	-3634.20762077	Eh
Kinetic Energy	1814.51787450	Eh
Virial Ratio	2.00285027
Dispersion correction	-0.015208817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.29067	-54.03466	1.25600
y	10.80656	-10.81046	-0.00390
z	4.04705	-3.57062	0.47644
μ [Debye]			3.41449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68974627	Eh
Final Single Point Energy	-1819.70495509
CPCM Dielectric	-0.02668955	Eh
Nuclear Repulsion	1897.52088521	Eh
Dispersion correction	-0.015208817	Eh

Report data

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