Fenoxycarb_CONF110_gas

Title:	Fenoxycarb_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351506
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_CONF110_gas
O	-2.432000	-2.087841	-0.550503
O	2.463760	0.358980	0.057517
O	-2.364557	2.429379	-0.003471
O	-3.772824	1.329349	1.377996
N	-3.471777	0.678493	-0.773050
C	-3.611593	-1.654059	0.092826
C	-4.276116	-0.511333	-0.662058
C	-1.255410	-1.452903	-0.336014
C	1.261975	-0.281554	-0.077714
C	-0.316780	-1.549682	-1.362005
C	-0.916031	-0.767583	0.825616
C	0.930637	-0.967806	-1.238859
C	0.339989	-0.189350	0.949091
C	3.619454	-0.342879	-0.102757
C	-3.245044	1.472085	0.300035
C	3.721336	-1.707772	0.140787
C	4.737936	0.383146	-0.494153
C	-2.011472	3.347450	1.028088
C	4.947266	-2.336957	-0.018630
C	5.955889	-0.258676	-0.642452
C	6.068426	-1.622189	-0.410839
C	-3.025746	4.460895	1.179837
H	-4.284881	-2.513209	0.096671
H	-3.445690	-1.376778	1.135508
H	-4.519924	-0.838229	-1.673592
H	-5.220029	-0.272019	-0.168496
H	-0.579408	-2.084986	-2.265245
H	-1.608511	-0.667296	1.649861
H	1.642951	-1.044257	-2.050598
H	0.600069	0.342894	1.854780
H	-2.880999	0.792265	-1.578717
H	2.857653	-2.278592	0.455476
H	4.643315	1.445289	-0.678071
H	-1.044931	3.746679	0.721875
H	-1.872246	2.820531	1.973579
H	5.022381	-3.399372	0.172880
H	6.822235	0.312638	-0.948901
H	7.019950	-2.121155	-0.533069
H	-2.670777	5.179495	1.919511
H	-3.171197	4.995160	0.241066
H	-3.987704	4.081565	1.519616

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	1.354074
O1	C6	1.411906
O2	C14	1.361588
O2	C9	1.368524
O3	C18	1.425355
O3	C15	1.335584
O4	C15	1.208687
N5	H31	1.005516
N5	C7	1.440474
N5	C15	1.353775
C6	H24	1.091602
C6	H23	1.091545
C6	C7	1.522256
C7	H26	1.091717
C7	H25	1.090644
C8	C11	1.390764
C8	C10	1.393933
C9	C13	1.383072
C9	C12	1.388879
C10	C12	1.381953
C10	H27	1.082297
C11	C13	1.388231
C11	H28	1.081187
C12	H29	1.082662
C13	H30	1.082219
C14	C17	1.389714
C14	C16	1.390189
C16	C19	1.387152
C16	H32	1.082041
C17	C20	1.384680
C17	H33	1.082094
C18	H34	1.089657
C18	C22	1.513783
C18	H35	1.091321
C19	C21	1.386261
C19	H36	1.082148
C20	H37	1.082066
C20	C21	1.387616
C21	H38	1.081344
C22	H39	1.090645
C22	H41	1.088441
C22	H40	1.089902

Total SCF energy

	Value	Units
Total Energy	-1015.00142551	Eh
Nuclear Repulsion	1755.38305678	Eh
Electronic Energy	-2770.38448229	Eh
One Electron Energy	-4868.34840662	Eh
Two Electron Energy	2097.96392433	Eh
Potential Energy	-2025.70362765	Eh
Kinetic Energy	1010.70220214	Eh
Virial Ratio	2.00425370
Dispersion correction	-0.019332120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.50460	6.38505	-0.11955
y	6.63322	-6.63303	0.00020
z	2.02535	-2.58803	-0.56268
μ [Debye]			1.46214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00142551	Eh
Final Single Point Energy	-1015.02075763
Nuclear Repulsion	1755.38305678	Eh
Dispersion correction	-0.019332120	Eh

Report data

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