Propetamphos_CONF194_octanol

Title:	Propetamphos_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394848
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_CONF194_octanol
S	-2.711930	-0.347809	1.778107
P	-2.287720	-0.200938	-0.095712
O	-1.136755	-1.251359	-0.615747
O	3.082235	0.533373	-0.705093
O	-3.425958	-0.632128	-1.135827
O	2.949810	-1.090706	0.827663
N	-1.869526	1.296065	-0.595439
C	4.473194	0.788981	-0.410392
C	-1.686265	2.466740	0.253820
C	0.111332	-1.333370	-0.047252
C	4.594182	1.676142	0.812509
C	5.053836	1.434050	-1.650001
C	-0.252159	2.690121	0.690279
C	1.042613	-0.480489	-0.493610
C	2.432950	-0.410123	-0.029964
C	0.218729	-2.421527	0.954438
C	-4.004956	-1.938692	-1.090951
H	4.976885	-0.163424	-0.229192
H	-2.331353	2.360873	1.123894
H	-2.051889	3.332179	-0.300399
H	-1.561461	1.397385	-1.554842
H	5.646835	1.878929	1.012749
H	4.177003	1.209612	1.704090
H	4.093916	2.633397	0.655879
H	4.567234	2.384624	-1.875554
H	4.963256	0.783191	-2.520477
H	6.114756	1.631400	-1.495662
H	-0.180013	3.600588	1.287142
H	0.109743	1.861744	1.299336
H	0.416330	2.801952	-0.163698
H	0.762782	0.224253	-1.265870
H	1.235570	-2.584974	1.289854
H	-0.167180	-3.349594	0.527576
H	-0.404359	-2.186906	1.820214
H	-4.913537	-1.903082	-1.688352
H	-3.330017	-2.683802	-1.513294
H	-4.265627	-2.224812	-0.070695

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	1.926843
P2	N7	1.632676
P2	O3	1.642724
P2	O5	1.601046
O3	C10	1.373912
O4	C8	1.444628
O4	C15	1.329494
O5	C17	1.429812
O6	C15	1.210728
N7	C9	1.457843
N7	H21	1.012731
C8	C12	1.513238
C8	C11	1.515645
C8	H18	1.092526
C9	C13	1.515604
C9	H20	1.090791
C9	H19	1.088290
C10	C16	1.482903
C10	C14	1.339375
C11	H24	1.091392
C11	H22	1.090549
C11	H23	1.089314
C12	H27	1.090100
C12	H25	1.091442
C12	H26	1.090665
C13	H28	1.091055
C13	H29	1.090015
C13	H30	1.090257
C14	H31	1.082290
C14	C15	1.467295
C16	H32	1.083136
C16	H34	1.092178
C16	H33	1.091991
C17	H35	1.087969
C17	H36	1.090461
C17	H37	1.091209

Solvation input


CPCM Dielectric	-0.02451591Eh
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	-1488.52907461	Eh
Nuclear Repulsion	1620.54757509	Eh
Electronic Energy	-3109.07664970	Eh
One Electron Energy	-5266.46349575	Eh
Two Electron Energy	2157.38684605	Eh
Potential Energy	-2972.27925829	Eh
Kinetic Energy	1483.75018368	Eh
Virial Ratio	2.00322082
Dispersion correction	-0.017677286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79635	-18.38263	0.41372
y	10.32417	-9.39490	0.92927
z	-2.18106	0.30829	-1.87277
μ [Debye]			5.41705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52907461	Eh
Final Single Point Energy	-1488.5467519
CPCM Dielectric	-0.02451591	Eh
Nuclear Repulsion	1620.54757509	Eh
Dispersion correction	-0.017677286	Eh

Report data

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