Propetamphos_CONF343_water

Title:	Propetamphos_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394565
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_CONF343_water
S	-2.112445	-0.392250	2.369792
P	-2.290891	-0.177537	0.467514
O	-1.097232	-0.881528	-0.422351
O	3.036762	-0.174175	-0.107952
O	-3.512461	-0.940764	-0.234938
O	2.549315	1.775528	0.875164
N	-2.397249	1.360345	-0.054171
C	4.460970	0.077316	-0.061312
C	-2.444921	1.804743	-1.443450
C	0.240982	-0.654011	-0.413487
C	4.875814	0.955503	-1.224562
C	5.124984	-1.281734	-0.098435
C	-1.523175	2.985741	-1.672543
C	0.780072	0.376756	0.261219
C	2.193265	0.729598	0.364308
C	0.937342	-1.681206	-1.244380
C	-3.715050	-2.344452	-0.049378
H	4.701119	0.569963	0.883125
H	-3.469733	2.067964	-1.713589
H	-2.155277	0.977416	-2.090624
H	-2.574491	2.062527	0.650633
H	4.632125	0.484498	-2.178308
H	5.954786	1.109730	-1.194911
H	4.403649	1.936752	-1.191826
H	6.205885	-1.159003	-0.034969
H	4.903121	-1.812086	-1.026044
H	4.813314	-1.903912	0.740803
H	-0.483413	2.719910	-1.480824
H	-1.602316	3.328309	-2.704350
H	-1.786789	3.823163	-1.024785
H	0.141084	1.064758	0.796651
H	1.459893	-2.402336	-0.614578
H	1.667331	-1.235524	-1.914542
H	0.212918	-2.228030	-1.844198
H	-4.725970	-2.565785	-0.381820
H	-3.008237	-2.924151	-0.643055
H	-3.619300	-2.622786	1.001018

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	1.922656
P2	O5	1.602557
P2	O3	1.646902
P2	N7	1.627436
O3	C10	1.357446
O4	C8	1.446994
O4	C15	1.323375
O5	C17	1.430320
O6	C15	1.217257
N7	C9	1.459403
N7	H21	1.010556
C8	C11	1.515407
C8	H18	1.091940
C8	C12	1.513046
C9	C13	1.515538
C9	H19	1.092016
C9	H20	1.089586
C10	C16	1.493462
C10	C14	1.344740
C11	H23	1.090342
C11	H24	1.089432
C11	H22	1.091266
C12	H25	1.089696
C12	H27	1.090213
C12	H26	1.091309
C13	H28	1.090196
C13	H29	1.090065
C13	H30	1.091035
C14	C15	1.460219
C14	H31	1.080898
C16	H34	1.087928
C16	H33	1.086570
C16	H32	1.090751
C17	H37	1.090857
C17	H35	1.086952
C17	H36	1.089994

Solvation input


CPCM Dielectric	-0.03351198Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52056370	Eh
Nuclear Repulsion	1615.67141753	Eh
Electronic Energy	-3104.19198124	Eh
One Electron Energy	-5256.68773487	Eh
Two Electron Energy	2152.49575363	Eh
Potential Energy	-2972.25924641	Eh
Kinetic Energy	1483.73868271	Eh
Virial Ratio	2.00322286
Dispersion correction	-0.017607889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41884	-17.58711	-0.16828
y	0.72527	-1.68545	-0.96018
z	-15.99347	13.31547	-2.67801
μ [Debye]			7.24390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5205637	Eh
Final Single Point Energy	-1488.53817159
CPCM Dielectric	-0.03351198	Eh
Nuclear Repulsion	1615.67141753	Eh
Dispersion correction	-0.017607889	Eh

Report data

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