Propetamphos_CONF36_octanol

Title:	Propetamphos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394782
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_CONF36_octanol
S	-2.450502	-0.368438	2.283934
P	-2.353160	-0.065066	0.386272
O	-0.851462	-0.180374	-0.268887
O	3.640280	-0.677494	-0.516788
O	-3.047901	-1.164902	-0.549032
O	3.158147	1.261207	0.491869
N	-2.958746	1.361502	-0.119675
C	5.063265	-0.475341	-0.376612
C	-3.037778	1.818129	-1.503723
C	0.302497	0.437444	0.109329
C	5.714180	-1.259671	-1.495774
C	5.515825	-0.937438	0.994205
C	-4.418520	1.653518	-2.109699
C	1.419030	-0.218246	-0.248752
C	2.795195	0.230823	-0.034095
C	0.180635	1.746358	0.800573
C	-2.731983	-2.552984	-0.431027
H	5.288042	0.586179	-0.503397
H	-2.297017	1.279457	-2.094694
H	-2.741075	2.868143	-1.526914
H	-3.524463	1.863681	0.549638
H	5.383757	-0.910334	-2.474637
H	5.500250	-2.327088	-1.417885
H	6.796015	-1.132621	-1.448845
H	5.047092	-0.366109	1.795484
H	6.594614	-0.806948	1.087785
H	5.292552	-1.994821	1.147096
H	-4.713516	0.605192	-2.155383
H	-5.170152	2.193630	-1.531891
H	-4.433360	2.052378	-3.124997
H	1.300051	-1.169837	-0.752458
H	1.151749	2.152455	1.055384
H	-0.399660	1.646425	1.719580
H	-0.338410	2.463863	0.162481
H	-3.491013	-3.098172	-0.986922
H	-1.752578	-2.772861	-0.856754
H	-2.754533	-2.878166	0.610330

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	1.924222
P2	O3	1.642445
P2	O5	1.602217
P2	N7	1.630280
O3	C10	1.362486
O4	C8	1.444092
O4	C15	1.331240
O5	C17	1.428461
O6	C15	1.212462
N7	C9	1.459570
N7	H21	1.010049
C8	H18	1.092439
C8	C12	1.515745
C8	C11	1.513733
C9	H19	1.090019
C9	C13	1.516823
C9	H20	1.091375
C10	C14	1.343427
C10	C16	1.485235
C11	H24	1.090280
C11	H22	1.090591
C11	H23	1.091426
C12	H26	1.090674
C12	H27	1.091460
C12	H25	1.090035
C13	H29	1.091116
C13	H30	1.090935
C13	H28	1.089999
C14	C15	1.463411
C14	H31	1.083236
C16	H34	1.091505
C16	H32	1.083008
C16	H33	1.091468
C17	H37	1.091181
C17	H36	1.090332
C17	H35	1.087371

Solvation input


CPCM Dielectric	-0.02444605Eh
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	-1488.53118745	Eh
Nuclear Repulsion	1573.71078876	Eh
Electronic Energy	-3062.24197620	Eh
One Electron Energy	-5172.76657704	Eh
Two Electron Energy	2110.52460084	Eh
Potential Energy	-2972.26583253	Eh
Kinetic Energy	1483.73464508	Eh
Virial Ratio	2.00323275
Dispersion correction	-0.016272745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65259	-13.18169	-0.52910
y	0.39088	-0.32196	0.06891
z	-10.99067	9.11792	-1.87275
μ [Debye]			4.94959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53118745	Eh
Final Single Point Energy	-1488.54746019
CPCM Dielectric	-0.02444605	Eh
Nuclear Repulsion	1573.71078876	Eh
Dispersion correction	-0.016272745	Eh

Report data

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