diethofencarb_CONF190_gas

Title:	diethofencarb_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397138
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF190_gas
O	-3.918409	0.143166	0.134547
O	2.729230	1.725900	0.782321
O	3.737481	-0.654340	-0.343113
O	-2.759133	-1.635118	-0.626327
N	-1.725263	0.259857	0.141424
C	-0.366788	-0.032055	-0.011070
C	1.904649	0.756541	0.310141
C	-5.172682	-0.509776	-0.119599
C	2.399082	-0.435026	-0.226370
C	0.535418	0.943425	0.411086
C	0.125690	-1.212117	-0.562399
C	1.496443	-1.393903	-0.655087
C	-6.198165	0.593914	-0.283013
C	-5.516835	-1.457971	1.013974
C	-2.796772	-0.524864	-0.161782
C	3.492525	2.443684	-0.183370
C	4.373394	-1.086915	0.853001
C	2.636522	3.253087	-1.136432
C	5.846221	-1.265212	0.570658
H	-5.094388	-1.074583	-1.051970
H	0.181852	1.875356	0.838463
H	-0.540320	-1.984837	-0.907473
H	1.881954	-2.312081	-1.080131
H	-1.940607	1.162937	0.530572
H	-7.172013	0.161417	-0.511832
H	-5.932789	1.267378	-1.097745
H	-6.300531	1.182329	0.629820
H	-6.483816	-1.925160	0.824600
H	-4.780294	-2.254012	1.109311
H	-5.583917	-0.925781	1.964088
H	4.146627	1.769002	-0.741023
H	4.129548	3.106274	0.403655
H	3.930688	-2.032669	1.187932
H	4.223956	-0.356321	1.654487
H	2.010730	2.616116	-1.761710
H	1.990482	3.949083	-0.600634
H	3.278719	3.834084	-1.799586
H	6.357923	-1.605963	1.470917
H	6.013242	-2.005023	-0.211965
H	6.305735	-0.327311	0.258441

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	1.436706
O1	C15	1.338710
O2	C16	1.424918
O2	C7	1.357404
O3	C9	1.361264
O3	C17	1.422039
O4	C15	1.204111
N5	C6	1.397827
N5	H24	1.006659
N5	C15	1.362297
C6	C10	1.394185
C6	C11	1.392496
C7	C9	1.397190
C7	C10	1.385608
C8	C14	1.517400
C8	H20	1.092910
C8	C13	1.515405
C9	C12	1.384919
C10	H21	1.084507
C11	C12	1.385857
C11	H22	1.076913
C12	H23	1.082743
C13	H26	1.089847
C13	H25	1.089859
C13	H27	1.090860
C14	H29	1.088698
C14	H30	1.091074
C14	H28	1.090495
C16	H32	1.090606
C16	H31	1.092713
C16	C18	1.515322
C17	C19	1.510208
C17	H34	1.094751
C17	H33	1.096639
C18	H36	1.090347
C18	H37	1.090756
C18	H35	1.090101
C19	H40	1.090088
C19	H38	1.090145
C19	H39	1.089823

Total SCF energy

	Value	Units
Total Energy	-901.89739404	Eh
Nuclear Repulsion	1450.39450172	Eh
Electronic Energy	-2352.29189577	Eh
One Electron Energy	-4108.16325140	Eh
Two Electron Energy	1755.87135563	Eh
Potential Energy	-1799.88961810	Eh
Kinetic Energy	897.99222406	Eh
Virial Ratio	2.00434878
Dispersion correction	-0.016413878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11147	-0.38651	-0.27504
y	3.71715	-2.94920	0.76795
z	1.03292	-0.72763	0.30529
μ [Debye]			2.21384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89739404	Eh
Final Single Point Energy	-901.91380792
Nuclear Repulsion	1450.39450172	Eh
Dispersion correction	-0.016413878	Eh

Report data

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