Fenoxycarb_CONF108_water

Title:	Fenoxycarb_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351278
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_CONF108_water
O	-2.839204	-2.105663	0.653871
O	2.109084	-0.654626	-1.304601
O	-1.801349	1.976530	-0.751069
O	-2.827358	1.948773	1.259683
N	-3.495650	0.588612	-0.431567
C	-3.681590	-1.181781	1.330748
C	-4.378479	-0.225947	0.375206
C	-1.605344	-1.701320	0.237274
C	0.914762	-1.021228	-0.731918
C	-1.155594	-2.210169	-0.976604
C	-0.772942	-0.861711	0.972333
C	0.104008	-1.884982	-1.452340
C	0.474851	-0.507512	0.479757
C	3.241629	-0.532298	-0.544321
C	-2.711569	1.534401	0.119237
C	3.521885	-1.365333	0.532631
C	4.150139	0.440999	-0.939860
C	-0.863529	2.965308	-0.302568
C	4.718144	-1.205108	1.218456
C	5.345909	0.581548	-0.251466
C	5.634188	-0.235171	0.833950
C	-1.433580	4.364172	-0.342513
H	-4.443271	-1.781558	1.829818
H	-3.143728	-0.640987	2.111243
H	-5.007188	-0.789233	-0.312820
H	-5.047689	0.408575	0.958423
H	-1.794361	-2.868707	-1.551571
H	-1.078273	-0.462364	1.930013
H	0.445647	-2.288063	-2.397304
H	1.094764	0.168479	1.055046
H	-3.202421	0.205485	-1.317915
H	2.823996	-2.134753	0.837362
H	3.920888	1.080311	-1.783255
H	-0.026124	2.876161	-0.992947
H	-0.495166	2.714002	0.693357
H	4.934553	-1.852927	2.058023
H	6.050887	1.340893	-0.563904
H	6.564294	-0.118900	1.373927
H	-2.248576	4.500234	0.367250
H	-0.647417	5.074116	-0.083861
H	-1.794880	4.617987	-1.339330

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	1.421736
O1	C8	1.363619
O2	C9	1.374325
O2	C14	1.369543
O3	C18	1.434692
O3	C15	1.334695
O4	C15	1.218905
N5	H31	1.009149
N5	C15	1.346360
N5	C7	1.446989
C6	H24	1.091296
C6	H23	1.090395
C6	C7	1.520636
C7	H25	1.089011
C7	H26	1.091147
C8	C11	1.392174
C8	C10	1.390936
C9	C13	1.387653
C9	C12	1.386507
C10	H27	1.082720
C10	C12	1.385160
C11	C13	1.387471
C11	H28	1.081599
C12	H29	1.082658
C13	H30	1.082688
C14	C16	1.390078
C14	C17	1.388938
C16	C19	1.388187
C16	H32	1.082551
C17	C20	1.386905
C17	H33	1.082862
C18	C22	1.511084
C18	H34	1.088952
C18	H35	1.091198
C19	C21	1.388438
C19	H36	1.082301
C20	C21	1.388619
C20	H37	1.082227
C21	H38	1.081754
C22	H41	1.090231
C22	H39	1.089263
C22	H40	1.090401

Solvation input


CPCM Dielectric	-0.03492838Eh
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	-1015.01693824	Eh
Nuclear Repulsion	1791.87570473	Eh
Electronic Energy	-2806.89264297	Eh
One Electron Energy	-4942.25591559	Eh
Two Electron Energy	2135.36327262	Eh
Potential Energy	-2025.63218410	Eh
Kinetic Energy	1010.61524586	Eh
Virial Ratio	2.00435546
Dispersion correction	-0.020451437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02164	2.97509	-0.04655
y	9.42269	-9.51538	-0.09269
z	2.61367	-2.95410	-0.34042
μ [Debye]			0.90456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01693824	Eh
Final Single Point Energy	-1015.03738968
CPCM Dielectric	-0.03492838	Eh
Nuclear Repulsion	1791.87570473	Eh
Dispersion correction	-0.020451437	Eh

Report data

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