Fenoxycarb_CONF29_gas

Title:	Fenoxycarb_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351456
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_CONF29_gas
O	-3.159446	-1.978496	-0.379532
O	2.139119	-1.683835	1.090852
O	-0.756381	1.855513	-0.433075
O	-2.773096	1.992973	0.574659
N	-2.472514	0.764625	-1.307981
C	-4.022587	-0.868663	-0.227770
C	-3.794157	0.187964	-1.301757
C	-1.869822	-1.865132	0.026628
C	0.820230	-1.741304	0.725064
C	-0.902512	-2.459377	-0.779432
C	-1.479966	-1.233025	1.203374
C	0.435634	-2.403862	-0.430907
C	-0.136833	-1.162533	1.540209
C	2.974401	-0.846289	0.418235
C	-2.058607	1.575809	-0.305540
C	2.538454	0.118856	-0.482315
C	4.331832	-0.986968	0.689648
C	-0.157106	2.659843	0.583094
C	3.472304	0.936878	-1.105105
C	5.247439	-0.161506	0.061433
C	4.825778	0.804754	-0.842636
C	-0.380711	4.139427	0.356565
H	-5.035671	-1.261105	-0.329269
H	-3.951965	-0.418640	0.764625
H	-3.962868	-0.249620	-2.286251
H	-4.538304	0.976366	-1.172201
H	-1.210287	-2.970401	-1.682665
H	-2.206149	-0.779203	1.863692
H	1.182431	-2.867678	-1.062617
H	0.167300	-0.660193	2.449331
H	-1.770872	0.350473	-1.897243
H	1.485982	0.243833	-0.699661
H	4.656743	-1.742654	1.392790
H	0.904658	2.418553	0.534254
H	-0.522968	2.358984	1.566031
H	3.126859	1.686768	-1.805009
H	6.301187	-0.278270	0.278431
H	5.544645	1.445932	-1.334236
H	0.175966	4.708156	1.102364
H	-0.026545	4.447400	-0.627202
H	-1.431846	4.405825	0.450106

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	C6	1.414133
O1	C8	1.356815
O2	C9	1.369880
O2	C14	1.360733
O3	C18	1.427822
O3	C15	1.338018
O4	C15	1.208003
N5	C7	1.441984
N5	C15	1.354336
N5	H31	1.005511
C6	C7	1.523840
C6	H24	1.091951
C6	H23	1.091170
C7	H26	1.091841
C7	H25	1.090491
C8	C11	1.391502
C8	C10	1.392318
C9	C13	1.383982
C9	C12	1.386783
C10	H27	1.082451
C10	C12	1.383903
C11	H28	1.081349
C11	C13	1.386518
C12	H29	1.082538
C13	H30	1.082287
C14	C17	1.391429
C14	C16	1.390160
C16	H32	1.081922
C16	C19	1.388922
C17	C20	1.383610
C17	H33	1.082145
C18	H34	1.089931
C18	H35	1.091117
C18	C22	1.513434
C19	C21	1.385005
C19	H36	1.082374
C20	C21	1.388811
C20	H37	1.082177
C21	H38	1.081457
C22	H41	1.088395
C22	H39	1.090669
C22	H40	1.089990

Total SCF energy

	Value	Units
Total Energy	-1015.00112978	Eh
Nuclear Repulsion	1833.89105053	Eh
Electronic Energy	-2848.89218031	Eh
One Electron Energy	-5025.13865076	Eh
Two Electron Energy	2176.24647045	Eh
Potential Energy	-2025.69420642	Eh
Kinetic Energy	1010.69307664	Eh
Virial Ratio	2.00426247
Dispersion correction	-0.022143075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69904	1.68835	-0.01069
y	11.92819	-11.70621	0.22198
z	-2.00007	1.32054	-0.67953
μ [Debye]			1.81724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00112978	Eh
Final Single Point Energy	-1015.02327285
Nuclear Repulsion	1833.89105053	Eh
Dispersion correction	-0.022143075	Eh

Report data

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