Propetamphos_CONF206_octanol

Title:	Propetamphos_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394842
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_CONF206_octanol
S	-1.250485	2.632162	-0.237046
P	-1.893690	0.817986	-0.251890
O	-1.105246	-0.250110	-1.204493
O	3.178924	0.094187	0.550081
O	-1.762412	0.010603	1.126985
O	2.853860	-1.849833	-0.508183
N	-3.438643	0.679099	-0.779662
C	4.550221	-0.231098	0.864479
C	-4.108617	-0.555740	-1.191740
C	0.143643	-0.779973	-1.096434
C	4.606467	-1.056750	2.134636
C	5.279106	1.088726	0.996846
C	-4.170523	-1.620605	-0.114048
C	1.081971	-0.244103	-0.300088
C	2.435865	-0.778374	-0.126612
C	0.254619	-1.958083	-1.996465
C	-2.214054	0.613788	2.340145
H	4.981599	-0.797636	0.036444
H	-3.649523	-0.967170	-2.094911
H	-5.122617	-0.264307	-1.462769
H	-3.794714	1.518822	-1.213152
H	4.165448	-0.518045	2.975201
H	5.645629	-1.273502	2.385733
H	4.090866	-2.011134	2.026429
H	4.868410	1.697947	1.804008
H	5.234918	1.664903	0.071892
H	6.329999	0.903669	1.220391
H	-4.814881	-2.432435	-0.453114
H	-3.195825	-2.055460	0.104496
H	-4.589904	-1.226754	0.812299
H	0.868233	0.661133	0.253697
H	-0.129028	-1.700720	-2.985076
H	-0.361088	-2.776163	-1.615232
H	1.271816	-2.314446	-2.098799
H	-1.574055	1.450753	2.620991
H	-3.245076	0.962026	2.260125
H	-2.159717	-0.152018	3.110163

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	1.924881
P2	O5	1.603246
P2	N7	1.638509
P2	O3	1.633991
O3	C10	1.360939
O4	C8	1.443992
O4	C15	1.330944
O5	C17	1.428135
O6	C15	1.211751
N7	H21	1.009869
N7	C9	1.464070
C8	C12	1.513516
C8	H18	1.092105
C8	C11	1.515970
C9	C13	1.516308
C9	H20	1.089305
C9	H19	1.093508
C10	C16	1.486713
C10	C14	1.342305
C11	H22	1.091444
C11	H24	1.090139
C11	H23	1.090820
C12	H27	1.090227
C12	H25	1.091482
C12	H26	1.090629
C13	H29	1.089448
C13	H30	1.090467
C13	H28	1.090519
C14	H31	1.082504
C14	C15	1.465800
C16	H32	1.091225
C16	H34	1.082662
C16	H33	1.092561
C17	H37	1.087354
C17	H35	1.090405
C17	H36	1.091183

Solvation input


CPCM Dielectric	-0.02496791Eh
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	-1488.53016416	Eh
Nuclear Repulsion	1607.91553506	Eh
Electronic Energy	-3096.44569922	Eh
One Electron Energy	-5241.54088619	Eh
Two Electron Energy	2145.09518697	Eh
Potential Energy	-2972.26886057	Eh
Kinetic Energy	1483.73869641	Eh
Virial Ratio	2.00322932
Dispersion correction	-0.016809491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08900	-7.82259	-1.73359
y	-10.58598	9.91861	-0.66737
z	7.56519	-7.13454	0.43064
μ [Debye]			4.84690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53016416	Eh
Final Single Point Energy	-1488.54697365
CPCM Dielectric	-0.02496791	Eh
Nuclear Repulsion	1607.91553506	Eh
Dispersion correction	-0.016809491	Eh

Report data

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