Fenoxycarb_CONF93_gas

Title:	Fenoxycarb_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF93_gas
O	-2.657968	-2.091692	-0.269602
O	2.278599	0.350252	-0.150322
O	-1.946012	2.112538	0.883262
O	-3.446605	1.816396	-0.779655
N	-3.382472	0.441644	1.025897
C	-3.815536	-1.367753	-0.635517
C	-4.334984	-0.509527	0.512196
C	-1.452626	-1.467844	-0.291967
C	1.078465	-0.304779	-0.203359
C	-0.555501	-1.798362	0.720473
C	-1.058906	-0.566909	-1.275561
C	0.701405	-1.222396	0.768489
C	0.201774	0.009568	-1.227086
C	3.433560	-0.362838	-0.043979
C	-2.962096	1.491775	0.278832
C	4.497815	0.264882	0.591438
C	3.586779	-1.639720	-0.571369
C	-1.345968	3.210230	0.200866
C	5.714960	-0.387004	0.697968
C	4.810188	-2.281931	-0.450631
C	5.877972	-1.665052	0.182823
C	-2.102846	4.503065	0.414795
H	-3.659209	-0.753328	-1.524034
H	-4.571178	-2.112843	-0.890547
H	-5.234306	0.009800	0.174588
H	-4.631806	-1.150378	1.343114
H	-0.855682	-2.508961	1.479924
H	-1.718512	-0.299211	-2.089010
H	1.381735	-1.479442	1.570512
H	0.503105	0.714414	-1.991108
H	-2.806361	0.167327	1.803130
H	4.363330	1.259843	0.995117
H	2.764311	-2.130001	-1.075673
H	-1.249991	2.987428	-0.863210
H	-0.341515	3.277000	0.618237
H	6.539964	0.107440	1.193759
H	4.926146	-3.275352	-0.863810
H	6.828348	-2.173316	0.271266
H	-1.557293	5.327168	-0.046504
H	-3.093039	4.465027	-0.035850
H	-2.209176	4.727960	1.476078

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.357400
O1	C6	1.413487
O2	C14	1.361522
O2	C9	1.368284
O3	C18	1.425007
O3	C15	1.335331
O4	C15	1.208521
N5	C15	1.355580
N5	C7	1.440796
N5	H31	1.005607
C6	H23	1.091521
C6	H24	1.091418
C6	C7	1.524344
C7	H25	1.091998
C7	H26	1.090513
C8	C11	1.390740
C8	C10	1.392519
C9	C13	1.383986
C9	C12	1.388771
C10	C12	1.383422
C10	H27	1.082509
C11	C13	1.387080
C11	H28	1.080945
C12	H29	1.082665
C13	H30	1.082284
C14	C16	1.389398
C14	C17	1.389980
C16	C19	1.384827
C16	H32	1.082123
C17	C20	1.386990
C17	H33	1.082198
C18	C22	1.513292
C18	H34	1.091380
C18	H35	1.089763
C19	H36	1.082088
C19	C21	1.387571
C20	C21	1.386350
C20	H37	1.082150
C21	H38	1.081374
C22	H41	1.090048
C22	H39	1.090674
C22	H40	1.088582

Total SCF energy

	Value	Units
Total Energy	-1015.00035686	Eh
Nuclear Repulsion	1784.81344162	Eh
Electronic Energy	-2799.81379848	Eh
One Electron Energy	-4927.27096935	Eh
Two Electron Energy	2127.45717087	Eh
Potential Energy	-2025.69921804	Eh
Kinetic Energy	1010.69886118	Eh
Virial Ratio	2.00425596
Dispersion correction	-0.020435093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62026	4.60202	-0.01825
y	6.79888	-7.05636	-0.25747
z	1.04265	-0.47945	0.56320
μ [Debye]			1.57472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00035686	Eh
Final Single Point Energy	-1015.02079196
Nuclear Repulsion	1784.81344162	Eh
Dispersion correction	-0.020435093	Eh

Report data

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