Fenoxycarb_CONF134_gas

Title:	Fenoxycarb_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351493
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_CONF134_gas
O	-2.428023	-1.671104	0.503349
O	2.772080	-2.242236	-1.197848
O	-3.979837	3.748997	0.396703
O	-2.162756	2.610865	-0.312391
N	-3.546954	1.767824	1.275052
C	-3.163463	-0.481117	0.360937
C	-2.818717	0.536619	1.448228
C	-1.147601	-1.722157	0.069026
C	1.485836	-2.053946	-0.763242
C	-0.490381	-2.934153	0.269578
C	-0.474876	-0.674236	-0.554651
C	0.820473	-3.097354	-0.137550
C	0.838052	-0.849374	-0.970225
C	3.794097	-1.665362	-0.511305
C	-3.145089	2.705279	0.385775
C	3.646593	-1.064276	0.733017
C	5.045326	-1.716211	-1.117912
C	-3.702376	4.819423	-0.506342
C	4.757052	-0.512971	1.357622
C	6.141661	-1.164660	-0.479501
C	6.006373	-0.556369	0.761547
C	-4.179715	4.528655	-1.912897
H	-3.031820	-0.037717	-0.631102
H	-4.213130	-0.767389	0.447619
H	-3.067468	0.124565	2.426742
H	-1.747939	0.744384	1.457812
H	-1.018474	-3.746900	0.750810
H	-0.938164	0.289805	-0.719230
H	1.327566	-4.039843	0.022318
H	1.356858	-0.032154	-1.454687
H	-4.386642	1.928314	1.802482
H	2.680936	-1.022073	1.218197
H	5.145374	-2.188812	-2.086301
H	-2.636880	5.054593	-0.499638
H	-4.237069	5.672682	-0.089776
H	4.635257	-0.045989	2.326272
H	7.110583	-1.208251	-0.959507
H	6.865131	-0.123416	1.256075
H	-5.240580	4.278782	-1.927460
H	-4.038563	5.413248	-2.534861
H	-3.620315	3.712205	-2.365837

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	1.353042
O1	C6	1.406137
O2	C14	1.359648
O2	C9	1.370678
O3	C18	1.427686
O3	C15	1.336514
O4	C15	1.208854
N5	C7	1.440897
N5	H31	1.004498
N5	C15	1.353193
C6	H23	1.094566
C6	H24	1.091451
C6	C7	1.528672
C7	H26	1.090790
C7	H25	1.090484
C8	C10	1.393231
C8	C11	1.392720
C9	C12	1.386686
C9	C13	1.383279
C10	H27	1.082139
C10	C12	1.382290
C11	C13	1.388220
C11	H28	1.082172
C12	H29	1.082121
C13	H30	1.082456
C14	C16	1.389748
C14	C17	1.391449
C16	C19	1.388232
C16	H32	1.081515
C17	H33	1.082192
C17	C20	1.383375
C18	H35	1.089713
C18	H34	1.091161
C18	C22	1.513537
C19	C21	1.384916
C19	H36	1.082215
C20	H37	1.082181
C20	C21	1.388712
C21	H38	1.081421
C22	H40	1.090536
C22	H39	1.089992
C22	H41	1.088427

Total SCF energy

	Value	Units
Total Energy	-1015.00380405	Eh
Nuclear Repulsion	1681.88433632	Eh
Electronic Energy	-2696.88814038	Eh
One Electron Energy	-4721.43596703	Eh
Two Electron Energy	2024.54782665	Eh
Potential Energy	-2025.69814874	Eh
Kinetic Energy	1010.69434469	Eh
Virial Ratio	2.00426386
Dispersion correction	-0.017004934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16632	7.79736	-1.36896
y	12.76273	-11.90551	0.85721
z	-0.73497	1.40244	0.66747
μ [Debye]			4.44224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00380405	Eh
Final Single Point Energy	-1015.02080899
Nuclear Repulsion	1681.88433632	Eh
Dispersion correction	-0.017004934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License