Fenoxycarb_CONF121_gas

Title:	Fenoxycarb_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351501
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_CONF121_gas
O	-2.565351	-1.847637	0.041153
O	2.843882	-2.391608	0.887649
O	-4.152814	3.568342	0.002666
O	-2.196974	2.517645	0.415887
N	-3.853246	1.520903	-0.773235
C	-3.264994	-0.643097	0.232225
C	-3.148410	0.281462	-0.978983
C	-1.227572	-1.884213	0.246112
C	1.511225	-2.192817	0.643310
C	-0.621938	-3.125755	0.067577
C	-0.447869	-0.793429	0.622630
C	0.738936	-3.277961	0.256777
C	0.915467	-0.956357	0.826026
C	3.771082	-1.662953	0.210132
C	-3.302536	2.539079	-0.072156
C	3.530634	-1.078625	-1.028026
C	5.022792	-1.549525	0.804368
C	-3.699911	4.744340	0.673049
C	4.548835	-0.377861	-1.658224
C	6.030244	-0.853444	0.158584
C	5.799851	-0.258144	-1.073743
C	-2.808683	5.600963	-0.200065
H	-4.309693	-0.924159	0.377833
H	-2.941499	-0.124299	1.140353
H	-2.102726	0.492416	-1.205472
H	-3.566576	-0.212005	-1.857075
H	-1.230228	-3.971999	-0.223709
H	-0.868976	0.193819	0.762206
H	1.204253	-4.244660	0.115800
H	1.510868	-0.103819	1.127027
H	-4.793426	1.622587	-1.112309
H	2.562473	-1.167246	-1.502608
H	5.196059	-2.011220	1.767609
H	-3.193264	4.479883	1.602737
H	-4.613375	5.280676	0.929060
H	4.355531	0.076305	-2.621330
H	7.001753	-0.770792	0.627962
H	6.586630	0.291321	-1.572257
H	-1.869895	5.099681	-0.428129
H	-3.303496	5.863054	-1.135227
H	-2.571898	6.528759	0.321835

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	1.353883
O1	C6	1.406032
O2	C9	1.369377
O2	C14	1.360025
O3	C18	1.427412
O3	C15	1.337144
O4	C15	1.208682
N5	H31	1.004614
N5	C7	1.440604
N5	C15	1.353320
C6	H24	1.094759
C6	H23	1.091601
C6	C7	1.528210
C7	H26	1.090604
C7	H25	1.090529
C8	C10	1.392873
C8	C11	1.392664
C9	C13	1.384610
C9	C12	1.386858
C10	C12	1.382368
C10	H27	1.082124
C11	C13	1.388020
C11	H28	1.082345
C12	H29	1.082082
C13	H30	1.082555
C14	C16	1.390068
C14	C17	1.390237
C16	H32	1.081858
C16	C19	1.387427
C17	H33	1.082135
C17	C20	1.384386
C18	H34	1.091306
C18	H35	1.089777
C18	C22	1.513413
C19	C21	1.385998
C19	H36	1.082223
C20	H37	1.082117
C20	C21	1.387837
C21	H38	1.081411
C22	H39	1.088402
C22	H40	1.089981
C22	H41	1.090528

Total SCF energy

	Value	Units
Total Energy	-1015.00376357	Eh
Nuclear Repulsion	1679.53751971	Eh
Electronic Energy	-2694.54128328	Eh
One Electron Energy	-4716.76762529	Eh
Two Electron Energy	2022.22634201	Eh
Potential Energy	-2025.69382731	Eh
Kinetic Energy	1010.69006374	Eh
Virial Ratio	2.00426807
Dispersion correction	-0.016859485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75977	5.42894	-1.33083
y	15.33361	-14.45605	0.87756
z	-2.96287	2.41926	-0.54361
μ [Debye]			4.28105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00376357	Eh
Final Single Point Energy	-1015.02062305
Nuclear Repulsion	1679.53751971	Eh
Dispersion correction	-0.016859485	Eh

Report data

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