propisochlor_CONF168_water

Title:	propisochlor_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366153
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF168_water
Cl	2.615412	2.949915	1.852280
O	-2.321081	-0.332296	-0.189380
O	-0.203980	2.777474	1.246020
N	-0.281443	0.748788	0.269178
C	0.399847	-0.387548	-0.258585
C	0.573352	-1.521257	0.544284
C	0.873481	-0.344995	-1.575396
C	-1.728910	0.900496	0.027328
C	0.096524	-1.599504	1.970505
C	1.222337	-2.623705	-0.004235
C	-2.589446	-0.687843	-1.551628
C	1.508415	-1.471899	-2.088271
C	0.366382	1.763476	0.873954
C	1.680515	-2.604868	-1.310965
C	0.732906	0.866705	-2.450285
C	-1.054267	-2.584321	2.163583
C	-2.521916	-2.197214	-1.650810
C	-3.940265	-0.142035	-1.976034
C	1.862324	1.556543	1.049153
H	-1.887240	1.585804	-0.813998
H	-2.172113	1.345636	0.918501
H	0.936662	-1.914393	2.594317
H	-0.202702	-0.617321	2.335539
H	1.371593	-3.507088	0.605389
H	-1.819127	-0.257549	-2.200244
H	1.878715	-1.452441	-3.106234
H	2.181601	-3.471972	-1.721664
H	0.351458	1.739248	-1.925126
H	1.697094	1.137595	-2.881734
H	0.058327	0.667550	-3.284916
H	-0.788285	-3.584785	1.820638
H	-1.944514	-2.270997	1.620395
H	-1.318205	-2.657875	3.218993
H	-2.727100	-2.511691	-2.674133
H	-1.534203	-2.573456	-1.378976
H	-3.262380	-2.671360	-1.003733
H	-4.744500	-0.563965	-1.370549
H	-4.136296	-0.392857	-3.019002
H	-3.978782	0.945226	-1.888153
H	2.349445	1.425957	0.083357
H	2.066150	0.670038	1.649079

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	C19	1.775849
O2	C8	1.384704
O2	C11	1.433232
O3	C13	1.221449
N4	C8	1.475353
N4	C13	1.347228
N4	C5	1.426166
C5	C7	1.400047
C5	C6	1.400000
C6	C10	1.391922
C6	C9	1.505853
C7	C15	1.501136
C7	C12	1.391436
C8	H21	1.090306
C8	H20	1.096606
C9	H23	1.089711
C9	H22	1.092762
C9	C16	1.526913
C10	H24	1.083644
C10	C14	1.384856
C11	C17	1.514133
C11	C18	1.517478
C11	H25	1.095101
C12	C14	1.384717
C12	H26	1.083397
C13	C19	1.520315
C14	H27	1.082419
C15	H29	1.090499
C15	H28	1.087486
C15	H30	1.091480
C16	H31	1.090544
C16	H32	1.088928
C16	H33	1.090396
C17	H36	1.091701
C17	H35	1.091343
C17	H34	1.090040
C18	H38	1.090469
C18	H39	1.091487
C18	H37	1.091527
C19	H40	1.089542
C19	H41	1.089655

Solvation input


CPCM Dielectric	-0.03430655Eh
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	-1250.35711351	Eh
Nuclear Repulsion	1704.33842024	Eh
Electronic Energy	-2954.69553375	Eh
One Electron Energy	-5095.91780368	Eh
Two Electron Energy	2141.22226993	Eh
Potential Energy	-2496.40125760	Eh
Kinetic Energy	1246.04414409	Eh
Virial Ratio	2.00346133
Dispersion correction	-0.024854553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10904	20.17287	0.06384
y	-21.81925	19.47309	-2.34616
z	-14.04873	11.94514	-2.10359
μ [Debye]			8.01116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35711351	Eh
Final Single Point Energy	-1250.38196806
CPCM Dielectric	-0.03430655	Eh
Nuclear Repulsion	1704.33842024	Eh
Dispersion correction	-0.024854553	Eh

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