Propetamphos_CONF233_octanol

Title:	Propetamphos_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394837
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_CONF233_octanol
S	-1.797931	0.402962	2.335354
P	-2.126701	0.126752	0.462668
O	-1.026688	-0.825580	-0.307330
O	3.147511	-0.347509	-0.236320
O	-3.417649	-0.740028	0.078018
O	2.818063	1.825413	0.180452
N	-2.237824	1.486497	-0.431034
C	4.584840	-0.200810	-0.225276
C	-2.499317	1.561695	-1.864340
C	0.323088	-0.699272	-0.373912
C	5.130512	-1.339438	-1.059876
C	5.099254	-0.231264	1.200400
C	-3.949830	1.860630	-2.191786
C	0.942317	0.447120	-0.043450
C	2.379790	0.713005	-0.028459
C	0.932335	-1.973980	-0.859815
C	-3.640423	-2.031405	0.648734
H	4.849170	0.749156	-0.695054
H	-2.189780	0.625507	-2.329199
H	-1.852017	2.335836	-2.279606
H	-2.356439	2.343443	0.091185
H	4.755782	-1.302806	-2.083605
H	4.876465	-2.311089	-0.632062
H	6.217635	-1.270146	-1.104855
H	6.186013	-0.138569	1.199801
H	4.845155	-1.172854	1.690655
H	4.702226	0.587795	1.799548
H	-4.078629	1.967105	-3.269996
H	-4.610035	1.062665	-1.851535
H	-4.275087	2.792682	-1.726663
H	0.358614	1.307486	0.254244
H	0.163424	-2.615020	-1.287708
H	1.398071	-2.520315	-0.037812
H	1.692783	-1.802706	-1.616666
H	-4.683101	-2.282487	0.468879
H	-3.005824	-2.783034	0.178282
H	-3.458613	-2.027531	1.724570

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	1.921285
P2	O3	1.646166
P2	O5	1.601815
P2	N7	1.630938
O3	C10	1.357307
O4	C8	1.444838
O4	C15	1.325629
O5	C17	1.429335
O6	C15	1.213746
N7	H21	1.010514
N7	C9	1.458903
C8	C12	1.515949
C8	H18	1.092244
C8	C11	1.513535
C9	H19	1.090117
C9	H20	1.091209
C9	C13	1.516763
C10	C16	1.494043
C10	C14	1.344197
C11	H24	1.090257
C11	H22	1.090773
C11	H23	1.091637
C12	H27	1.089710
C12	H25	1.090705
C12	H26	1.091562
C13	H29	1.090133
C13	H28	1.091083
C13	H30	1.091262
C14	C15	1.461933
C14	H31	1.081462
C16	H33	1.091367
C16	H34	1.086480
C16	H32	1.088691
C17	H37	1.091097
C17	H35	1.087459
C17	H36	1.090407

Solvation input


CPCM Dielectric	-0.02759856Eh
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	-1488.52965702	Eh
Nuclear Repulsion	1605.82084723	Eh
Electronic Energy	-3094.35050425	Eh
One Electron Energy	-5237.02915399	Eh
Two Electron Energy	2142.67864975	Eh
Potential Energy	-2972.26595751	Eh
Kinetic Energy	1483.73630049	Eh
Virial Ratio	2.00323060
Dispersion correction	-0.017126294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49275	-12.01571	-0.52296
y	-6.62013	5.07318	-1.54695
z	-11.88056	9.82633	-2.05423
μ [Debye]			6.67017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52965702	Eh
Final Single Point Energy	-1488.54678331
CPCM Dielectric	-0.02759856	Eh
Nuclear Repulsion	1605.82084723	Eh
Dispersion correction	-0.017126294	Eh

Report data

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