Fenpyroximate_E_CONF110_water

Title:	Fenpyroximate_E_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346273
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF110_water
O	2.562769	-2.103576	-0.389457
O	0.915060	2.115471	1.338302
O	-5.768665	-0.041835	-0.287349
O	-4.745878	0.078129	-2.265997
N	3.808936	-0.401623	-1.344478
N	4.172508	0.871858	-1.134716
N	1.001706	0.965331	2.080213
C	2.716251	0.231153	0.460972
C	2.968059	-0.825486	-0.398431
C	3.512532	1.277650	-0.068576
C	3.719772	2.652615	0.458710
C	4.372079	-1.166207	-2.431316
C	1.858616	0.137542	1.629237
C	-1.469004	2.135922	0.945619
C	1.234068	-2.395829	-0.141564
C	-0.297616	2.787554	1.627051
C	-1.452045	1.946690	-0.435710
C	-2.576573	1.713929	1.669784
C	-3.639035	0.941197	-0.346692
C	-2.525346	1.359272	-1.076597
C	-3.657388	1.122002	1.033713
C	0.201128	-1.572174	-0.564082
C	0.982012	-3.583030	0.527972
C	-1.106376	-1.947248	-0.288646
C	-0.331259	-3.946909	0.786751
C	-1.379123	-3.128781	0.386915
C	-4.753785	0.292374	-1.073895
H	3.760433	2.660699	1.548019
H	4.657101	3.061571	0.083386
H	2.919856	3.329053	0.155743
H	5.276452	-1.688210	-2.121779
H	3.649241	-1.891589	-2.794163
H	4.614019	-0.486000	-3.242132
H	1.911524	-0.772177	2.218206
H	-0.159848	3.802476	1.249940
H	-0.458745	2.850058	2.706290
H	-0.595861	2.266775	-1.017015
H	-2.598486	1.845496	2.744509
H	-2.495957	1.223513	-2.149339
H	-4.502315	0.800048	1.626546
H	0.400627	-0.649677	-1.095870
H	1.804058	-4.211767	0.845568
H	-1.916518	-1.306521	-0.610169
H	-0.531311	-4.872396	1.310679
H	-2.401854	-3.411044	0.597058
H	-6.468332	-0.468234	-0.806404

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	C9	1.340841
O1	C15	1.382863
O2	N7	1.371409
O2	C16	1.416211
O3	C27	1.326775
O3	H46	0.969932
O4	C27	1.211227
N5	N6	1.340872
N5	C9	1.334818
N5	C12	1.443238
N6	C10	1.317911
N7	C13	1.273934
C8	C13	1.452289
C8	C10	1.417618
C8	C9	1.385087
C10	C11	1.487114
C11	H29	1.089357
C11	H30	1.090515
C11	H28	1.090098
C12	H33	1.085651
C12	H31	1.089124
C12	H32	1.086431
C13	H34	1.085022
C14	C17	1.394334
C14	C18	1.388957
C14	C16	1.503703
C15	C22	1.387045
C15	C23	1.386094
C16	H36	1.092990
C16	H35	1.091448
C17	H37	1.083246
C17	C20	1.381221
C18	C21	1.386768
C18	H38	1.082970
C19	C21	1.392317
C19	C20	1.395654
C19	C27	1.480697
C20	H39	1.081698
C21	H40	1.081206
C22	H41	1.083328
C22	C24	1.387844
C23	H42	1.082560
C23	C25	1.387103
C24	H43	1.081775
C24	C26	1.388090
C25	C26	1.388244
C25	H44	1.082149
C26	H45	1.081578

Solvation input


CPCM Dielectric	-0.04356976Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1238.78502646	Eh
Nuclear Repulsion	2444.23282881	Eh
Electronic Energy	-3683.01785527	Eh
One Electron Energy	-6545.46207377	Eh
Two Electron Energy	2862.44421850	Eh
Potential Energy	-2472.37470428	Eh
Kinetic Energy	1233.58967782	Eh
Virial Ratio	2.00421157
Dispersion correction	-0.025410644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35223	-6.84376	-0.49153
y	1.99416	-2.76854	-0.77438
z	1.02617	-0.36486	0.66131
μ [Debye]			2.87414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78502646	Eh
Final Single Point Energy	-1238.81043711
CPCM Dielectric	-0.04356976	Eh
Nuclear Repulsion	2444.23282881	Eh
Dispersion correction	-0.025410644	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License