Fenoxycarb_CONF3_gas

Title:	Fenoxycarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351453
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_CONF3_gas
O	-3.282119	-1.427505	0.639128
O	2.188505	-1.968861	0.513174
O	-1.946300	2.643400	0.282097
O	-0.999099	1.310489	-1.275365
N	-3.183169	1.086511	-0.668617
C	-3.999205	-1.237192	-0.555887
C	-3.460936	-0.101720	-1.425463
C	-1.939518	-1.608376	0.567784
C	0.824105	-1.860476	0.542868
C	-1.175602	-1.041226	1.582592
C	-1.313636	-2.330716	-0.439651
C	0.199954	-1.172361	1.574134
C	0.068830	-2.446247	-0.455939
C	2.906319	-0.870348	0.140949
C	-1.948290	1.644029	-0.608532
C	4.262357	-0.885555	0.448428
C	2.349362	0.213663	-0.527544
C	-0.730392	3.366999	0.463264
C	5.059492	0.186875	0.086940
C	3.164240	1.281971	-0.877347
C	4.516144	1.280126	-0.574688
C	0.184201	2.705791	1.470934
H	-4.057385	-2.151506	-1.160107
H	-5.019338	-1.016216	-0.234833
H	-2.540687	-0.390093	-1.929997
H	-4.199394	0.092189	-2.211055
H	-1.669330	-0.487260	2.370314
H	-1.888074	-2.802025	-1.226728
H	0.794223	-0.722700	2.359463
H	0.560738	-2.988351	-1.252645
H	-3.883450	1.436068	-0.036450
H	4.680486	-1.737593	0.968393
H	1.298628	0.240931	-0.785937
H	-1.043358	4.349635	0.816860
H	-0.220824	3.500487	-0.492291
H	6.113776	0.168913	0.330545
H	2.723340	2.121240	-1.399546
H	5.141473	2.117648	-0.852765
H	-0.316225	2.572329	2.430366
H	0.534798	1.736810	1.120211
H	1.061460	3.332270	1.635760

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	1.356607
O1	C6	1.406589
O2	C9	1.369020
O2	C14	1.364016
O3	C18	1.426481
O3	C15	1.338643
O4	C15	1.207012
N5	C7	1.435919
N5	H31	1.006091
N5	C15	1.356231
C6	C7	1.528134
C6	H24	1.092052
C6	H23	1.097468
C7	H26	1.095480
C7	H25	1.088380
C8	C10	1.391065
C8	C11	1.388679
C9	C12	1.388012
C9	C13	1.382456
C10	H27	1.082198
C10	C12	1.381818
C11	H28	1.082405
C11	C13	1.387381
C12	H29	1.082632
C13	H30	1.081938
C14	C16	1.390544
C14	C17	1.390023
C16	C19	1.384270
C16	H32	1.082203
C17	C20	1.388406
C17	H33	1.082383
C18	H35	1.091130
C18	H34	1.090207
C18	C22	1.512969
C19	C21	1.388588
C19	H36	1.082211
C20	C21	1.385370
C20	H37	1.082339
C21	H38	1.081576
C22	H41	1.090517
C22	H40	1.088508
C22	H39	1.090297

Total SCF energy

	Value	Units
Total Energy	-1014.99932339	Eh
Nuclear Repulsion	1847.56614416	Eh
Electronic Energy	-2862.56546756	Eh
One Electron Energy	-5053.04727727	Eh
Two Electron Energy	2190.48180971	Eh
Potential Energy	-2025.70215172	Eh
Kinetic Energy	1010.70282833	Eh
Virial Ratio	2.00425100
Dispersion correction	-0.022866776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68270	0.49265	-1.19005
y	8.86349	-8.33027	0.53322
z	-0.20898	0.16819	-0.04079
μ [Debye]			3.31624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99932339	Eh
Final Single Point Energy	-1015.02219017
Nuclear Repulsion	1847.56614416	Eh
Dispersion correction	-0.022866776	Eh

Report data

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