Fenoxycarb_CONF115_gas

Title:	Fenoxycarb_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351504
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_CONF115_gas
O	-2.410061	-1.887151	0.508170
O	2.753236	-2.102858	-1.386549
O	-4.199427	3.455125	0.840987
O	-2.216788	2.465005	0.409518
N	-4.176657	1.347881	0.170149
C	-3.033319	-0.695288	0.920839
C	-3.575766	0.109678	-0.260167
C	-1.133895	-1.847904	0.056016
C	1.488389	-1.995170	-0.874142
C	-0.373224	-0.689861	-0.082932
C	-0.569584	-3.076309	-0.278890
C	0.930378	-0.769103	-0.552626
C	0.733932	-3.150565	-0.733951
C	3.797744	-1.527227	-0.731190
C	-3.423987	2.431912	0.469088
C	3.826287	-1.353139	0.647983
C	4.885865	-1.144089	-1.506275
C	-3.548086	4.680986	1.175137
C	4.945057	-0.785198	1.238930
C	5.999026	-0.585979	-0.900042
C	6.034573	-0.397423	0.474117
C	-3.193010	5.499223	-0.048095
H	-3.860513	-0.998131	1.565411
H	-2.362235	-0.077030	1.525470
H	-2.786112	0.318847	-0.983166
H	-4.332857	-0.474732	-0.783935
H	-0.770666	0.289792	0.148583
H	-1.159770	-3.976835	-0.170536
H	1.505208	0.141112	-0.666810
H	1.168742	-4.108494	-0.987397
H	-5.174499	1.408949	0.268565
H	2.986616	-1.656431	1.259324
H	4.850737	-1.286673	-2.578360
H	-2.661396	4.486257	1.780733
H	-4.268422	5.213512	1.795737
H	4.961639	-0.650606	2.312575
H	6.841425	-0.288620	-1.510775
H	6.902344	0.045546	0.943517
H	-2.440364	5.001791	-0.657143
H	-4.070945	5.694718	-0.663623
H	-2.785245	6.461270	0.264165

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	1.354468
O1	C6	1.406870
O2	C9	1.368940
O2	C14	1.360825
O3	C15	1.336630
O3	C18	1.427808
O4	C15	1.209121
N5	C15	1.353144
N5	H31	1.004542
N5	C7	1.442009
C6	H23	1.091530
C6	H24	1.094612
C6	C7	1.528723
C7	H25	1.090886
C7	H26	1.090438
C8	C11	1.392691
C8	C10	1.392476
C9	C13	1.387010
C9	C12	1.384915
C10	H27	1.082257
C10	C12	1.387901
C11	C13	1.382660
C11	H28	1.082131
C12	H29	1.082570
C13	H30	1.082092
C14	C16	1.390410
C14	C17	1.389805
C16	C19	1.386875
C16	H32	1.082022
C17	H33	1.082095
C17	C20	1.384967
C18	H34	1.091277
C18	H35	1.089776
C18	C22	1.513898
C19	C21	1.386490
C19	H36	1.082175
C20	H37	1.082152
C20	C21	1.387491
C21	H38	1.081473
C22	H41	1.090556
C22	H40	1.089891
C22	H39	1.088510

Total SCF energy

	Value	Units
Total Energy	-1015.00382452	Eh
Nuclear Repulsion	1677.23236754	Eh
Electronic Energy	-2692.23619206	Eh
One Electron Energy	-4712.22325003	Eh
Two Electron Energy	2019.98705797	Eh
Potential Energy	-2025.68601031	Eh
Kinetic Energy	1010.68218579	Eh
Virial Ratio	2.00427596
Dispersion correction	-0.016855144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25392	5.89727	-1.35665
y	14.51088	-13.71915	0.79173
z	2.72881	-2.34021	0.38860
μ [Debye]			4.11296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00382452	Eh
Final Single Point Energy	-1015.02067966
Nuclear Repulsion	1677.23236754	Eh
Dispersion correction	-0.016855144	Eh

Report data

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