propisochlor_CONF32_water

Title:	propisochlor_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366141
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_CONF32_water
Cl	2.147939	2.583861	1.035819
O	-2.262883	-0.371943	-1.265524
O	-1.119933	2.385148	0.676713
N	-0.262625	0.554582	-0.350005
C	0.730114	-0.470475	-0.422583
C	0.597182	-1.637594	0.337990
C	1.796174	-0.292503	-1.314942
C	-1.248408	0.575476	-1.422409
C	-0.516960	-1.861045	1.327827
C	1.561249	-2.632220	0.184767
C	-3.312910	-0.053877	-0.347118
C	2.740683	-1.306646	-1.427745
C	-0.272275	1.507461	0.611852
C	2.622930	-2.471697	-0.687502
C	1.927113	0.927748	-2.177706
C	-0.015497	-2.055568	2.756319
C	-4.196810	1.070433	-0.860824
C	-4.101850	-1.331204	-0.142615
C	0.856413	1.488670	1.625562
H	-0.738617	0.315862	-2.349605
H	-1.628017	1.592115	-1.526532
H	-1.223555	-1.033591	1.314932
H	-1.081979	-2.746459	1.024982
H	1.473875	-3.547005	0.758367
H	-2.883291	0.243548	0.616798
H	3.573653	-1.179793	-2.108397
H	3.361756	-3.255778	-0.791207
H	2.975774	1.140551	-2.381435
H	1.440354	0.770981	-3.143164
H	1.486767	1.818458	-1.735468
H	-0.856104	-2.205492	3.434305
H	0.540144	-1.185152	3.107413
H	0.636143	-2.924822	2.845700
H	-5.006163	1.250989	-0.152863
H	-3.659582	2.012428	-0.974857
H	-4.643049	0.811332	-1.822585
H	-3.471267	-2.135021	0.240009
H	-4.560453	-1.667523	-1.074524
H	-4.900379	-1.164514	0.579955
H	1.307447	0.516867	1.793383
H	0.491108	1.884338	2.569616

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	1.793120
O2	C11	1.430801
O2	C8	1.396916
O3	C13	1.221911
N4	C5	1.428825
N4	C13	1.353972
N4	C8	1.456796
C5	C7	1.401593
C5	C6	1.399396
C6	C10	1.393622
C6	C9	1.506990
C7	C15	1.500173
C7	C12	1.390434
C8	H20	1.089486
C8	H21	1.090183
C9	H22	1.088174
C9	H23	1.093124
C9	C16	1.526399
C10	C14	1.383397
C10	H24	1.083274
C11	H25	1.096434
C11	C18	1.515194
C11	C17	1.519620
C12	H26	1.083152
C12	C14	1.385341
C13	C19	1.517201
C14	H27	1.082313
C15	H28	1.089257
C15	H30	1.087586
C15	H29	1.092529
C16	H33	1.090058
C16	H32	1.090701
C16	H31	1.090304
C17	H35	1.090400
C17	H34	1.090349
C17	H36	1.091443
C18	H39	1.089744
C18	H37	1.090944
C18	H38	1.091733
C19	H40	1.084434
C19	H41	1.086848

Solvation input


CPCM Dielectric	-0.03069169Eh
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	-1250.35997777	Eh
Nuclear Repulsion	1706.66432294	Eh
Electronic Energy	-2957.02430071	Eh
One Electron Energy	-5100.93708497	Eh
Two Electron Energy	2143.91278427	Eh
Potential Energy	-2496.40146362	Eh
Kinetic Energy	1246.04148585	Eh
Virial Ratio	2.00346577
Dispersion correction	-0.024143613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.60250	18.93300	0.33050
y	-14.70194	13.09137	-1.61057
z	-1.12838	1.28517	0.15679
μ [Debye]			4.19801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35997777	Eh
Final Single Point Energy	-1250.38412138
CPCM Dielectric	-0.03069169	Eh
Nuclear Repulsion	1706.66432294	Eh
Dispersion correction	-0.024143613	Eh

Report data

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