propisochlor_CONF7_gas

Title:	propisochlor_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366230
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_CONF7_gas
Cl	2.334155	2.368279	0.942251
O	-2.293720	-0.333312	-0.876057
O	-1.153271	2.288973	0.768253
N	-0.161072	0.551048	-0.287514
C	0.877358	-0.423066	-0.349838
C	0.860070	-1.533437	0.499296
C	1.883885	-0.255730	-1.310170
C	-1.229873	0.462352	-1.271213
C	-0.233278	-1.791633	1.502595
C	1.895653	-2.458245	0.395042
C	-3.481214	0.294893	-0.398577
C	2.889015	-1.210007	-1.390708
C	-0.231619	1.507086	0.681936
C	2.901788	-2.301906	-0.539043
C	1.881951	0.906377	-2.259525
C	-1.149100	-2.936056	1.074347
C	-4.637603	-0.161775	-1.272781
C	-3.704287	-0.058878	1.061255
C	0.915383	1.575782	1.679544
H	-0.794279	0.003089	-2.159571
H	-1.550074	1.476339	-1.526662
H	0.221392	-2.031844	2.467665
H	-0.842650	-0.903585	1.662644
H	1.904245	-3.316540	1.056608
H	-3.377938	1.382560	-0.480308
H	3.677291	-1.087794	-2.123202
H	3.698412	-3.031159	-0.605563
H	2.876534	1.066699	-2.673073
H	1.211073	0.729349	-3.103498
H	1.569734	1.832772	-1.782093
H	-0.594000	-3.864979	0.942035
H	-1.642784	-2.698532	0.134241
H	-1.919347	-3.113163	1.825657
H	-4.753895	-1.245927	-1.231405
H	-5.573354	0.288273	-0.939412
H	-4.483091	0.121586	-2.314300
H	-3.768350	-1.139889	1.196050
H	-4.635787	0.379827	1.420418
H	-2.900903	0.324615	1.688583
H	1.237142	0.602108	2.040398
H	0.593797	2.187580	2.517653

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	1.784535
O2	C8	1.386001
O2	C11	1.425753
O3	C13	1.211710
N4	C13	1.363385
N4	C5	1.425173
N4	C8	1.455289
C5	C6	1.397945
C5	C7	1.401191
C6	C9	1.506215
C6	C10	1.392326
C7	C12	1.388315
C7	C15	1.500590
C8	H20	1.090800
C8	H21	1.093596
C9	H22	1.093520
C9	C16	1.527033
C9	H23	1.088843
C10	H24	1.083704
C10	C14	1.381761
C11	H25	1.095612
C11	C18	1.518560
C11	C17	1.519873
C12	C14	1.384825
C12	H26	1.082988
C13	C19	1.521695
C14	H27	1.082056
C15	H28	1.089000
C15	H30	1.087947
C15	H29	1.092569
C16	H33	1.090465
C16	H32	1.088090
C16	H31	1.090202
C17	H34	1.091156
C17	H35	1.090554
C17	H36	1.090380
C18	H37	1.091265
C18	H39	1.089051
C18	H38	1.090483
C19	H40	1.087100
C19	H41	1.086343

Total SCF energy

	Value	Units
Total Energy	-1250.34751806	Eh
Nuclear Repulsion	1712.72580777	Eh
Electronic Energy	-2963.07332582	Eh
One Electron Energy	-5112.92216733	Eh
Two Electron Energy	2149.84884151	Eh
Potential Energy	-2496.44702102	Eh
Kinetic Energy	1246.09950297	Eh
Virial Ratio	2.00340905
Dispersion correction	-0.024661141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.70884	21.84234	0.13350
y	-15.13129	14.28429	-0.84700
z	-3.32669	3.16617	-0.16052
μ [Debye]			2.21735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34751806	Eh
Final Single Point Energy	-1250.3721792
Nuclear Repulsion	1712.72580777	Eh
Dispersion correction	-0.024661141	Eh

Report data

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