anilofos_CONF47_octanol

Title:	anilofos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369024
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF47_octanol
Cl	4.846218	2.140456	-0.529598
S	-2.296393	0.485201	1.744411
S	-4.177089	1.877415	-0.537063
P	-2.485916	1.011171	-0.260410
O	-1.376106	-2.395555	1.415460
O	-2.160070	-0.298336	-1.121497
O	-1.154367	1.801773	-0.660489
N	0.542279	-1.825559	0.356458
C	0.698843	-3.158782	-0.253547
C	1.573823	-0.871598	0.140131
C	0.771312	-3.077698	-1.770625
C	1.890171	-3.901924	0.331428
C	-0.518461	-1.567730	1.156520
C	-0.601815	-0.178888	1.769195
C	2.599041	-0.734065	1.068465
C	1.570118	-0.076130	-1.000012
C	3.609037	0.194374	0.870280
C	2.577983	0.851167	-1.212067
C	3.588827	0.978812	-0.272180
C	-3.154685	-1.317111	-1.263094
C	-0.925166	3.120566	-0.161767
H	-0.204581	-3.705429	0.008330
H	0.742751	-4.086332	-2.184996
H	1.691461	-2.607877	-2.120977
H	-0.076163	-2.527921	-2.182303
H	2.839295	-3.429629	0.072220
H	1.823979	-3.969615	1.418085
H	1.914224	-4.919383	-0.061235
H	-0.350154	-0.266645	2.829721
H	0.080517	0.553928	1.348342
H	2.604537	-1.346137	1.961274
H	0.771388	-0.167782	-1.722818
H	4.399362	0.301243	1.600901
H	2.566801	1.468996	-2.099841
H	-4.022833	-0.939568	-1.802222
H	-2.698395	-2.119046	-1.836162
H	-3.472932	-1.706822	-0.296596
H	-1.617462	3.832794	-0.611105
H	-1.018932	3.165784	0.924844
H	0.092611	3.384152	-0.438068

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731102
S2	C14	1.820226
S2	P4	2.081315
S3	P4	1.920151
P4	O7	1.599418
P4	O6	1.600767
O5	C13	1.219795
O6	C20	1.430808
O7	C21	1.428451
N8	C10	1.421591
N8	C9	1.474484
N8	C13	1.353420
C9	C11	1.520971
C9	C12	1.521091
C9	H22	1.087923
C10	C15	1.389889
C10	C16	1.390219
C11	H24	1.090941
C11	H23	1.090808
C11	H25	1.090847
C12	H28	1.090865
C12	H27	1.090774
C12	H26	1.091370
C13	C14	1.520263
C14	H30	1.086146
C14	H29	1.093504
C15	C17	1.386134
C15	H31	1.082483
C16	H32	1.081119
C16	C18	1.385871
C17	H33	1.081592
C17	C19	1.385989
C18	H34	1.081656
C18	C19	1.386177
C20	H37	1.089621
C20	H36	1.086143
C20	H35	1.089440
C21	H39	1.091586
C21	H40	1.087056
C21	H38	1.090159

Solvation input


CPCM Dielectric	-0.02981318Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2385.43285582	Eh
Nuclear Repulsion	2487.64475087	Eh
Electronic Energy	-4873.07760668	Eh
One Electron Energy	-8232.02329983	Eh
Two Electron Energy	3358.94569314	Eh
Potential Energy	-4764.62058829	Eh
Kinetic Energy	2379.18773247	Eh
Virial Ratio	2.00262490
Dispersion correction	-0.026129065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94150	0.74104	2.68253
y	-22.06546	21.54016	-0.52529
z	-3.90662	3.75388	-0.15274
μ [Debye]			6.95879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.43285582	Eh
Final Single Point Energy	-2385.45898488
CPCM Dielectric	-0.02981318	Eh
Nuclear Repulsion	2487.64475087	Eh
Dispersion correction	-0.026129065	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License