iprobenfos_CONF411_octanol

Title:	iprobenfos_CONF411_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398097
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_CONF411_octanol
S	-0.530544	0.436998	-1.932760
P	0.348022	-0.932463	-0.631842
O	1.469188	-0.169112	0.210033
O	1.238777	-1.723326	-1.681937
O	-0.636946	-1.702467	0.164664
C	1.155912	0.638840	1.374218
C	2.395794	-2.535909	-1.337661
C	-2.204384	0.629347	-1.204414
C	1.132310	-0.226019	2.616038
C	2.200217	1.729331	1.440476
C	2.057041	-3.583599	-0.297392
C	2.870364	-3.146223	-2.637086
C	-2.215258	1.378117	0.091694
C	-2.574195	0.738265	1.273575
C	-1.839910	2.720176	0.138711
C	-2.543812	1.420160	2.483787
C	-1.809307	3.401394	1.344994
C	-2.154012	2.750191	2.524209
H	0.175435	1.102127	1.233394
H	3.168501	-1.867719	-0.949057
H	-2.667181	-0.351308	-1.114189
H	-2.747395	1.174358	-1.978725
H	2.093099	-0.719853	2.772436
H	0.928277	0.395849	3.488277
H	0.354482	-0.986863	2.566369
H	1.989686	2.383616	2.286682
H	2.194994	2.341925	0.538336
H	3.201656	1.316492	1.575693
H	1.800443	-3.146978	0.668084
H	1.232401	-4.218735	-0.623910
H	2.927539	-4.220369	-0.137874
H	3.779590	-3.720676	-2.459481
H	3.102081	-2.380299	-3.377800
H	2.122565	-3.821171	-3.056796
H	-2.875305	-0.301190	1.251597
H	-1.557653	3.233243	-0.773506
H	-2.820800	0.906330	3.395497
H	-1.513491	4.442544	1.367325
H	-2.123696	3.281054	3.467078

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	2.083192
S1	C8	1.835545
P2	O5	1.482393
P2	O3	1.596393
P2	O4	1.587957
O3	C6	1.451294
O4	C7	1.455165
C6	C10	1.511335
C6	C9	1.513491
C6	H19	1.093527
C7	H20	1.092963
C7	C11	1.514783
C7	C12	1.512020
C8	H21	1.088120
C8	C13	1.496887
C8	H22	1.091538
C9	H24	1.090482
C9	H23	1.091535
C9	H25	1.089205
C10	H28	1.091604
C10	H26	1.090173
C10	H27	1.090484
C11	H31	1.090270
C11	H29	1.090240
C11	H30	1.090891
C12	H33	1.090408
C12	H34	1.091290
C12	H32	1.090060
C13	C15	1.394353
C13	C14	1.391075
C14	H35	1.082413
C14	C16	1.389430
C15	C17	1.385681
C15	H36	1.083996
C16	C18	1.386564
C16	H37	1.082570
C17	H38	1.082589
C17	C18	1.390480
C18	H39	1.082468

Solvation input


CPCM Dielectric	-0.02315812Eh
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	-1473.48967595	Eh
Nuclear Repulsion	1766.21186447	Eh
Electronic Energy	-3239.70154042	Eh
One Electron Energy	-5534.74942448	Eh
Two Electron Energy	2295.04788406	Eh
Potential Energy	-2942.10663125	Eh
Kinetic Energy	1468.61695529	Eh
Virial Ratio	2.00331790
Dispersion correction	-0.021513188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88196	-11.05026	0.83169
y	-3.64371	4.46246	0.81875
z	10.00989	-9.45282	0.55707
μ [Debye]			3.28709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48967595	Eh
Final Single Point Energy	-1473.51118914
CPCM Dielectric	-0.02315812	Eh
Nuclear Repulsion	1766.21186447	Eh
Dispersion correction	-0.021513188	Eh

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