Propetamphos_CONF205_octanol

Title:	Propetamphos_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394843
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF205_octanol
S	-2.391420	-0.449113	1.902203
P	-2.274226	-0.220425	-0.007081
O	-1.175442	-1.197580	-0.734413
O	2.943782	0.801318	-0.340643
O	-3.549929	-0.668484	-0.867318
O	2.986085	-1.278330	0.483734
N	-1.953573	1.293404	-0.524206
C	4.335626	1.027472	-0.018795
C	-1.934967	2.510139	0.274854
C	0.103661	-1.357497	-0.256197
C	4.497771	2.526244	0.113588
C	5.225825	0.441238	-1.096762
C	-0.610399	3.239168	0.168045
C	0.980491	-0.366757	-0.464764
C	2.387098	-0.370022	-0.047170
C	0.288480	-2.675070	0.397562
C	-4.096947	-1.982401	-0.740471
H	4.557664	0.555670	0.941122
H	-2.132078	2.238327	1.310602
H	-2.752092	3.162449	-0.041733
H	-1.840713	1.424748	-1.523123
H	4.282282	3.040992	-0.824462
H	5.526386	2.758084	0.391804
H	3.847639	2.932217	0.889515
H	5.115861	-0.639839	-1.180950
H	6.270221	0.644165	-0.855816
H	5.015833	0.887983	-2.070125
H	-0.643808	4.161619	0.749763
H	0.211599	2.630266	0.547475
H	-0.384175	3.510255	-0.864897
H	0.641351	0.519578	-0.985160
H	1.314744	-2.866314	0.685901
H	-0.042235	-3.468641	-0.276284
H	-0.344291	-2.728809	1.287055
H	-3.461984	-2.724815	-1.225560
H	-4.235751	-2.257174	0.306757
H	-5.066926	-1.971325	-1.232460

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	1.926499
P2	N7	1.631538
P2	O3	1.640479
P2	O5	1.602555
O3	C10	1.374907
O4	C8	1.446361
O4	C15	1.329685
O5	C17	1.428880
O6	C15	1.210648
N7	H21	1.013816
N7	C9	1.455777
C8	C11	1.513319
C8	H18	1.092400
C8	C12	1.515961
C9	C13	1.515708
C9	H19	1.088811
C9	H20	1.092442
C10	C14	1.339364
C10	C16	1.482416
C11	H24	1.090664
C11	H23	1.090506
C11	H22	1.091485
C12	H26	1.090870
C12	H25	1.089912
C12	H27	1.091381
C13	H28	1.091067
C13	H30	1.091620
C13	H29	1.091059
C14	C15	1.467290
C14	H31	1.082321
C16	H32	1.083020
C16	H34	1.092925
C16	H33	1.092335
C17	H37	1.087674
C17	H35	1.090719
C17	H36	1.091537

Solvation input


CPCM Dielectric	-0.02435410Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1488.52958146	Eh
Nuclear Repulsion	1612.44307572	Eh
Electronic Energy	-3100.97265718	Eh
One Electron Energy	-5250.38762099	Eh
Two Electron Energy	2149.41496381	Eh
Potential Energy	-2972.26721300	Eh
Kinetic Energy	1483.73763154	Eh
Virial Ratio	2.00322965
Dispersion correction	-0.017027998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.32146	-17.39587	-0.07441
y	10.80023	-9.66992	1.13030
z	-4.18174	2.47776	-1.70398
μ [Debye]			5.20086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52958146	Eh
Final Single Point Energy	-1488.54660946
CPCM Dielectric	-0.0243541	Eh
Nuclear Repulsion	1612.44307572	Eh
Dispersion correction	-0.017027998	Eh

Report data

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