Propetamphos_CONF195_octanol

Title:	Propetamphos_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394847
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_CONF195_octanol
S	-2.791979	-0.393629	1.746245
P	-2.317625	-0.204223	-0.111338
O	-1.107471	-1.197558	-0.607166
O	3.057841	0.717913	-0.476076
O	-3.402926	-0.671859	-1.191384
O	2.945265	-1.030774	0.915569
N	-1.952245	1.315795	-0.584071
C	4.444048	0.966755	-0.152983
C	-1.817785	2.477837	0.285476
C	0.122877	-1.260170	-0.001342
C	4.687215	2.435918	-0.423255
C	5.337903	0.069273	-0.986819
C	-0.395428	2.745048	0.739140
C	1.046852	-0.373359	-0.394781
C	2.426229	-0.300362	0.101265
C	0.227539	-2.372760	0.973685
C	-3.892505	-2.014503	-1.203443
H	4.603148	0.764964	0.908688
H	-2.466459	2.335451	1.148384
H	-2.208885	3.338771	-0.258595
H	-1.627778	1.439989	-1.535359
H	4.538573	2.683905	-1.475741
H	5.715836	2.687984	-0.164450
H	4.032041	3.067857	0.177696
H	5.154756	-0.987926	-0.794889
H	6.382708	0.268275	-0.745047
H	5.200674	0.255952	-2.053371
H	-0.362439	3.647944	1.351289
H	-0.008732	1.920064	1.338748
H	0.275948	2.895031	-0.107689
H	0.772567	0.354095	-1.148140
H	1.237011	-2.521021	1.337065
H	-0.122527	-3.297776	0.511111
H	-0.427868	-2.175641	1.825305
H	-3.155862	-2.699184	-1.624613
H	-4.165553	-2.349479	-0.201228
H	-4.781482	-2.021279	-1.829933

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	1.926526
P2	N7	1.633228
P2	O3	1.642264
P2	O5	1.600956
O3	C10	1.372843
O4	C8	1.444950
O4	C15	1.330090
O5	C17	1.429170
O6	C15	1.210781
N7	C9	1.457578
N7	H21	1.012745
C8	H18	1.092327
C8	C11	1.513478
C8	C12	1.516487
C9	C13	1.516678
C9	H20	1.090954
C9	H19	1.088881
C10	C14	1.339760
C10	C16	1.483067
C11	H23	1.090219
C11	H22	1.091476
C11	H24	1.090753
C12	H26	1.090721
C12	H27	1.091428
C12	H25	1.089977
C13	H28	1.091346
C13	H29	1.090716
C13	H30	1.091036
C14	H31	1.082576
C14	C15	1.467675
C16	H32	1.083079
C16	H34	1.092552
C16	H33	1.091868
C17	H37	1.087573
C17	H35	1.090328
C17	H36	1.091421

Solvation input


CPCM Dielectric	-0.02448515Eh
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	-1488.52924415	Eh
Nuclear Repulsion	1616.15350750	Eh
Electronic Energy	-3104.68275165	Eh
One Electron Energy	-5257.65834704	Eh
Two Electron Energy	2152.97559539	Eh
Potential Energy	-2972.26853774	Eh
Kinetic Energy	1483.73929358	Eh
Virial Ratio	2.00322830
Dispersion correction	-0.017559388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57721	-19.11141	0.46580
y	9.00677	-8.04264	0.96412
z	-3.52080	1.66901	-1.85179
μ [Debye]			5.43709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52924415	Eh
Final Single Point Energy	-1488.54680354
CPCM Dielectric	-0.02448515	Eh
Nuclear Repulsion	1616.1535075	Eh
Dispersion correction	-0.017559388	Eh

Report data

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