Fenoxycarb_CONF230_gas

Title:	Fenoxycarb_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351465
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_CONF230_gas
O	-3.275611	-1.631677	0.401086
O	2.216519	-1.943062	0.612593
O	-0.862587	1.877454	-0.449562
O	-2.675383	1.905556	0.893846
N	-2.696014	0.844367	-1.120685
C	-3.941108	-1.270795	-0.787062
C	-3.993056	0.237807	-0.987427
C	-1.919287	-1.703408	0.395033
C	0.852037	-1.843670	0.532643
C	-1.237580	-1.093964	1.443710
C	-1.204431	-2.404775	-0.570091
C	0.142446	-1.164056	1.511747
C	0.180228	-2.464393	-0.505890
C	2.979924	-0.893100	0.207596
C	-2.126416	1.571808	-0.126827
C	4.328553	-0.948506	0.545216
C	2.485874	0.183603	-0.519154
C	-0.139367	2.699028	0.467265
C	5.177578	0.072067	0.155975
C	3.353212	1.198963	-0.901517
C	4.696757	1.155346	-0.567923
C	-0.452145	4.168888	0.285205
H	-3.497070	-1.752061	-1.666181
H	-4.960469	-1.652270	-0.701462
H	-4.594398	0.443536	-1.878864
H	-4.498250	0.708133	-0.145616
H	-1.798340	-0.553738	2.194306
H	-1.714281	-2.924732	-1.371044
H	0.671054	-0.686684	2.326897
H	0.737571	-3.010647	-1.255734
H	-2.110529	0.571599	-1.892216
H	4.699377	-1.792676	1.111743
H	1.439549	0.239395	-0.789625
H	0.909861	2.498347	0.253363
H	-0.334353	2.383149	1.492909
H	6.224069	0.022029	0.426946
H	2.964316	2.032791	-1.472303
H	5.362723	1.952542	-0.868530
H	-0.262901	4.490988	-0.739010
H	-1.487610	4.392003	0.536439
H	0.185016	4.761414	0.942609

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	1.358233
O1	C6	1.408836
O2	C9	1.370431
O2	C14	1.359864
O3	C15	1.339717
O3	C18	1.427796
O4	C15	1.206037
N5	C15	1.356969
N5	H31	1.006208
N5	C7	1.438051
C6	H23	1.096192
C6	C7	1.522736
C6	H24	1.091763
C7	H25	1.094804
C7	H26	1.088611
C8	C11	1.390827
C8	C10	1.391355
C9	C13	1.383899
C9	C12	1.387097
C10	H27	1.081522
C10	C12	1.383479
C11	H28	1.082510
C11	C13	1.387428
C12	H29	1.082488
C13	H30	1.082262
C14	C16	1.391351
C14	C17	1.389799
C16	C19	1.383445
C16	H32	1.082167
C17	C20	1.389040
C17	H33	1.082157
C18	H34	1.089452
C18	C22	1.513758
C18	H35	1.090754
C19	C21	1.388780
C19	H36	1.082161
C20	C21	1.385027
C20	H37	1.082731
C21	H38	1.081386
C22	H39	1.090219
C22	H40	1.088617
C22	H41	1.090523

Total SCF energy

	Value	Units
Total Energy	-1014.99907611	Eh
Nuclear Repulsion	1832.69804149	Eh
Electronic Energy	-2847.69711760	Eh
One Electron Energy	-5022.89182287	Eh
Two Electron Energy	2175.19470527	Eh
Potential Energy	-2025.69304751	Eh
Kinetic Energy	1010.69397140	Eh
Virial Ratio	2.00425955
Dispersion correction	-0.021930983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83623	1.73703	-0.09920
y	11.53797	-11.42445	0.11352
z	-3.92011	2.72594	-1.19417
μ [Debye]			3.05943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99907611	Eh
Final Single Point Energy	-1015.02100709
Nuclear Repulsion	1832.69804149	Eh
Dispersion correction	-0.021930983	Eh

Report data

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