etobenzanid_CONF21_water

Title:	etobenzanid_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379453
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_CONF21_water
Cl	-2.590929	-1.881374	0.202449
Cl	-5.687150	-1.821957	0.099723
O	5.080263	0.494512	0.522370
O	5.410266	-1.711785	-0.148922
O	-0.737409	2.877022	0.305471
N	-1.277735	0.724158	-0.192806
C	1.024230	1.308558	0.214671
C	3.745800	0.681272	0.430669
C	-2.669664	0.796992	-0.228760
C	2.001966	2.274466	-0.032648
C	1.438570	0.031880	0.583310
C	-0.400323	1.717849	0.120775
C	3.341633	1.965155	0.060261
C	2.782241	-0.290627	0.690762
C	-3.407095	-0.384579	-0.061521
C	-3.368479	1.982399	-0.454407
C	5.597014	-0.779984	0.858456
C	-4.795664	-0.363428	-0.107183
C	-4.752083	1.986508	-0.484829
C	-5.479204	0.822850	-0.310334
C	6.264715	-1.567649	-1.283463
C	7.654950	-2.116311	-1.043465
H	1.716497	3.278505	-0.316454
H	0.722807	-0.742846	0.826949
H	4.089259	2.720080	-0.146782
H	3.043247	-1.296483	0.986385
H	-0.883533	-0.191408	-0.348650
H	-2.837324	2.903821	-0.621885
H	6.651402	-0.592357	1.074612
H	5.115216	-1.168886	1.758627
H	-5.272568	2.918199	-0.658727
H	-6.559566	0.832041	-0.338491
H	5.779254	-2.120756	-2.088005
H	6.314922	-0.522220	-1.602322
H	7.625349	-3.172196	-0.773379
H	8.185888	-1.575583	-0.258917
H	8.242810	-2.020867	-1.956953

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	1.725167
Cl2	C18	1.721878
O3	C17	1.415742
O3	C8	1.350585
O4	C17	1.384897
O4	C21	1.427600
O5	C12	1.221238
N6	H27	1.008932
N6	C9	1.394297
N6	C12	1.362207
C7	C12	1.485155
C7	C11	1.391934
C7	C10	1.396464
C8	C14	1.393084
C8	C13	1.396033
C9	C15	1.402813
C9	C16	1.394435
C10	H23	1.081727
C10	C13	1.378047
C11	H24	1.082533
C11	C14	1.386004
C13	H25	1.082462
C14	H26	1.080400
C15	C18	1.389481
C16	H28	1.076658
C16	C19	1.383945
C17	H29	1.092548
C17	H30	1.092558
C18	C20	1.384107
C19	C20	1.383204
C19	H31	1.081292
C20	H32	1.080768
C21	C22	1.513731
C21	H33	1.090361
C21	H34	1.094127
C22	H35	1.090282
C22	H37	1.090481
C22	H36	1.090778

Solvation input


CPCM Dielectric	-0.03192586Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68197808	Eh
Nuclear Repulsion	1919.97495925	Eh
Electronic Energy	-3739.65693734	Eh
One Electron Energy	-6311.19721776	Eh
Two Electron Energy	2571.54028043	Eh
Potential Energy	-3634.18920243	Eh
Kinetic Energy	1814.50722434	Eh
Virial Ratio	2.00285188
Dispersion correction	-0.015721269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.76507	-49.15662	1.60845
y	4.24356	-5.23039	-0.98683
z	-4.64481	4.11342	-0.53139
μ [Debye]			4.98304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68197808	Eh
Final Single Point Energy	-1819.69769935
CPCM Dielectric	-0.03192586	Eh
Nuclear Repulsion	1919.97495925	Eh
Dispersion correction	-0.015721269	Eh

Report data

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