Propetamphos_CONF63_octanol

Title:	Propetamphos_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394728
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_CONF63_octanol
S	-1.560791	-0.528643	2.390704
P	-2.060707	-0.297824	0.548972
O	-1.246152	-1.219255	-0.537607
O	2.960203	0.527684	0.324050
O	-3.468837	-0.905886	0.087715
O	3.047457	-1.133461	-1.171120
N	-2.020296	1.257135	0.044445
C	4.387542	0.731156	0.279436
C	-2.319420	1.729243	-1.302481
C	0.081875	-1.249669	-0.809955
C	4.769880	1.324662	1.618619
C	4.746395	1.638519	-0.881200
C	-1.081815	2.153046	-2.070971
C	0.961685	-0.441709	-0.194630
C	2.407073	-0.420787	-0.429272
C	0.344425	-2.277252	-1.852349
C	-4.655152	-0.532309	0.788128
H	4.882567	-0.235290	0.158812
H	-3.016927	2.565336	-1.224038
H	-2.847232	0.942495	-1.841610
H	-1.567798	1.917739	0.660297
H	5.847814	1.482701	1.655225
H	4.505467	0.658660	2.440930
H	4.285521	2.288502	1.785444
H	4.257916	2.610166	-0.787661
H	4.471469	1.204365	-1.842593
H	5.823961	1.806602	-0.894969
H	-0.536045	2.934914	-1.540115
H	-0.402560	1.316029	-2.231889
H	-1.362580	2.550891	-3.047002
H	0.618127	0.260314	0.552773
H	0.082911	-3.266104	-1.468631
H	1.378514	-2.294192	-2.171591
H	-0.289492	-2.092163	-2.721548
H	-4.918129	0.509110	0.597046
H	-5.452058	-1.173478	0.419289
H	-4.548322	-0.684779	1.863318

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	1.922283
P2	O3	1.641094
P2	O5	1.601664
P2	N7	1.635261
O3	C10	1.356007
O4	C15	1.331557
O4	C8	1.442459
O5	C17	1.427404
O6	C15	1.211748
N7	C9	1.458277
N7	H21	1.010161
C8	C11	1.513883
C8	C12	1.516298
C8	H18	1.092528
C9	H20	1.090054
C9	H19	1.091660
C9	C13	1.517186
C10	C16	1.487093
C10	C14	1.343685
C11	H23	1.090719
C11	H22	1.090072
C11	H24	1.091523
C12	H27	1.090683
C12	H25	1.091540
C12	H26	1.090115
C13	H28	1.091325
C13	H30	1.090755
C13	H29	1.089899
C14	C15	1.464459
C14	H31	1.081425
C16	H33	1.082378
C16	H32	1.092455
C16	H34	1.091611
C17	H37	1.091189
C17	H35	1.090973
C17	H36	1.087290

Solvation input


CPCM Dielectric	-0.02651808Eh
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	-1488.53194986	Eh
Nuclear Repulsion	1615.90829727	Eh
Electronic Energy	-3104.44024713	Eh
One Electron Energy	-5257.16281013	Eh
Two Electron Energy	2152.72256301	Eh
Potential Energy	-2972.28354930	Eh
Kinetic Energy	1483.75159945	Eh
Virial Ratio	2.00322180
Dispersion correction	-0.017206952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05564	-13.17109	-1.11545
y	13.17042	-11.15740	2.01302
z	-9.97118	8.92540	-1.04578
μ [Debye]			6.42534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53194986	Eh
Final Single Point Energy	-1488.54915681
CPCM Dielectric	-0.02651808	Eh
Nuclear Repulsion	1615.90829727	Eh
Dispersion correction	-0.017206952	Eh

Report data

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