iprobenfos_CONF284_octanol

Title:	iprobenfos_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398107
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF284_octanol
S	-0.131125	0.633437	-1.800585
P	0.453112	-0.934667	-0.552508
O	1.507090	-0.316410	0.476853
O	1.420239	-1.744903	-1.519484
O	-0.679349	-1.679305	0.048874
C	1.105002	0.651398	1.480388
C	1.691587	-3.164742	-1.342139
C	-1.917636	0.785602	-1.395424
C	0.772350	-0.062782	2.772105
C	2.244676	1.634303	1.621707
C	2.313218	-3.638060	-2.636184
C	2.588379	-3.394281	-0.144347
C	-2.173491	1.475805	-0.092707
C	-2.673936	0.773966	0.999406
C	-1.888602	2.832958	0.051175
C	-2.873167	1.413040	2.217000
C	-2.088120	3.471548	1.264336
C	-2.575590	2.760368	2.355005
H	0.220527	1.190657	1.125256
H	0.737418	-3.676515	-1.191179
H	-2.378456	-0.199003	-1.437866
H	-2.311917	1.364502	-2.232230
H	-0.057638	-0.758095	2.648978
H	1.633941	-0.615542	3.151344
H	0.481752	0.667140	3.528375
H	2.454395	2.134711	0.675502
H	3.157106	1.142713	1.964123
H	1.981580	2.400650	2.351071
H	3.266836	-3.142898	-2.827206
H	2.498235	-4.710919	-2.579524
H	1.653193	-3.460594	-3.485801
H	2.110307	-3.104327	0.791941
H	3.527269	-2.846796	-0.240602
H	2.825222	-4.456089	-0.068696
H	-2.908228	-0.278162	0.902069
H	-1.499622	3.392991	-0.791598
H	-3.259928	0.852999	3.058949
H	-1.862424	4.525906	1.361051
H	-2.727971	3.257494	3.304453

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	2.087577
S1	C8	1.838187
P2	O5	1.482772
P2	O3	1.597716
P2	O4	1.589610
O3	C6	1.451003
O4	C7	1.456374
C6	C10	1.511599
C6	C9	1.513025
C6	H19	1.095087
C7	C12	1.513813
C7	H20	1.093224
C7	C11	1.511624
C8	H21	1.087935
C8	C13	1.496300
C8	H22	1.091250
C9	H25	1.090494
C9	H24	1.091652
C9	H23	1.089725
C10	H28	1.090174
C10	H27	1.091530
C10	H26	1.090731
C11	H30	1.090169
C11	H31	1.090402
C11	H29	1.091358
C12	H33	1.091109
C12	H34	1.090529
C12	H32	1.090533
C13	C15	1.394176
C13	C14	1.391307
C14	H35	1.082285
C14	C16	1.389476
C15	C17	1.385411
C15	H36	1.084070
C16	C18	1.386683
C16	H37	1.082639
C17	C18	1.390310
C17	H38	1.082573
C18	H39	1.082500

Solvation input


CPCM Dielectric	-0.02227390Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.48953414	Eh
Nuclear Repulsion	1756.01236507	Eh
Electronic Energy	-3229.50189921	Eh
One Electron Energy	-5514.35352801	Eh
Two Electron Energy	2284.85162880	Eh
Potential Energy	-2942.10077522	Eh
Kinetic Energy	1468.61124108	Eh
Virial Ratio	2.00332170
Dispersion correction	-0.020976419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.25956	-8.98717	0.27239
y	-4.62338	5.11286	0.48948
z	9.57921	-9.21099	0.36822
μ [Debye]			1.70390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48953414	Eh
Final Single Point Energy	-1473.51051056
CPCM Dielectric	-0.0222739	Eh
Nuclear Repulsion	1756.01236507	Eh
Dispersion correction	-0.020976419	Eh

Report data

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