Propetamphos_CONF178_octanol

Title:	Propetamphos_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394861
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_CONF178_octanol
S	-1.219492	2.568816	0.286208
P	-1.878394	0.804534	-0.106305
O	-1.085082	-0.051526	-1.251445
O	3.039601	-0.320690	0.845360
O	-1.768292	-0.269213	1.079917
O	3.056418	-1.336206	-1.147230
N	-3.421388	0.791675	-0.659153
C	4.425971	-0.636899	1.093237
C	-4.100235	-0.323326	-1.323586
C	0.191452	-0.517068	-1.289180
C	4.596520	-0.617463	2.596888
C	5.323629	0.365753	0.395642
C	-4.165754	-1.594093	-0.500017
C	1.079000	-0.248619	-0.318469
C	2.470692	-0.704286	-0.295147
C	0.384649	-1.310670	-2.530461
C	-2.312189	0.050709	2.361520
H	4.633971	-1.642593	0.720696
H	-3.647502	-0.532812	-2.296688
H	-5.113996	0.024506	-1.519614
H	-3.754203	1.705851	-0.931805
H	5.623435	-0.880025	2.852165
H	3.940843	-1.340941	3.083188
H	4.391136	0.370457	3.013303
H	5.204292	0.343504	-0.687526
H	6.367512	0.135971	0.613097
H	5.126200	1.381135	0.744295
H	-3.192122	-2.065966	-0.373421
H	-4.593527	-1.409366	0.486029
H	-4.806689	-2.314092	-1.010602
H	0.788173	0.356906	0.528969
H	-0.361676	-2.106726	-2.579407
H	1.370630	-1.752690	-2.595527
H	0.230892	-0.673447	-3.404308
H	-2.146583	-0.814158	2.999226
H	-1.810525	0.916598	2.795668
H	-3.383509	0.249368	2.301520

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	1.923775
P2	O3	1.635093
P2	N7	1.639096
P2	O5	1.603801
O3	C10	1.359298
O4	C15	1.330999
O4	C8	1.443417
O5	C17	1.428524
O6	C15	1.211793
N7	H21	1.010358
N7	C9	1.464763
C8	C11	1.513417
C8	H18	1.092461
C8	C12	1.515830
C9	C13	1.515720
C9	H19	1.093517
C9	H20	1.089553
C10	C14	1.342418
C10	C16	1.485903
C11	H24	1.091591
C11	H23	1.090789
C11	H22	1.090257
C12	H26	1.090770
C12	H25	1.089949
C12	H27	1.091576
C13	H29	1.090596
C13	H28	1.089335
C13	H30	1.090822
C14	H31	1.081384
C14	C15	1.464576
C16	H33	1.082485
C16	H34	1.092384
C16	H32	1.092292
C17	H36	1.090832
C17	H37	1.091234
C17	H35	1.087239

Solvation input


CPCM Dielectric	-0.02487400Eh
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	-1488.53012868	Eh
Nuclear Repulsion	1608.20362379	Eh
Electronic Energy	-3096.73375247	Eh
One Electron Energy	-5242.11440853	Eh
Two Electron Energy	2145.38065606	Eh
Potential Energy	-2972.27575304	Eh
Kinetic Energy	1483.74562436	Eh
Virial Ratio	2.00322461
Dispersion correction	-0.016771397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90159	-7.81249	-1.91090
y	-10.88849	9.94851	-0.93998
z	4.76797	-4.34436	0.42360
μ [Debye]			5.51901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53012868	Eh
Final Single Point Energy	-1488.54690008
CPCM Dielectric	-0.024874	Eh
Nuclear Repulsion	1608.20362379	Eh
Dispersion correction	-0.016771397	Eh

Report data

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