Propetamphos_CONF177_octanol

Title:	Propetamphos_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394862
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_CONF177_octanol
S	-1.220319	2.565560	0.307641
P	-1.877838	0.804697	-0.102439
O	-1.083044	-0.040305	-1.254912
O	3.040133	-0.320173	0.843445
O	-1.768620	-0.280512	1.073451
O	3.054249	-1.338751	-1.147554
N	-3.420062	0.797781	-0.657266
C	4.425361	-0.640727	1.092194
C	-4.099656	-0.310444	-1.332117
C	0.192556	-0.508595	-1.292758
C	4.596093	-0.617654	2.595750
C	5.326723	0.356636	0.391854
C	-4.170031	-1.587415	-0.518687
C	1.079890	-0.244088	-0.320757
C	2.470379	-0.703341	-0.296784
C	0.385122	-1.299261	-2.535937
C	-2.313659	0.026446	2.357709
H	4.629647	-1.648236	0.722522
H	-3.645025	-0.513270	-2.305734
H	-5.112123	0.041262	-1.527897
H	-3.752337	1.714855	-0.920621
H	5.622075	-0.883242	2.851655
H	3.937877	-1.337355	3.084185
H	4.394403	0.372171	3.009411
H	5.133119	1.373706	0.737716
H	5.207419	0.331888	-0.691250
H	6.369733	0.123543	0.609996
H	-4.811711	-2.301861	-1.036096
H	-3.197790	-2.062623	-0.393833
H	-4.599306	-1.409188	0.467904
H	0.789835	0.361033	0.527257
H	-0.359923	-2.096514	-2.585420
H	1.371733	-1.739495	-2.603457
H	0.228842	-0.660430	-3.408150
H	-3.385297	0.223526	2.298923
H	-2.146711	-0.844044	2.987293
H	-1.813995	0.889174	2.800250

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	1.923834
P2	O3	1.635212
P2	N7	1.639004
P2	O5	1.603847
O3	C10	1.359369
O4	C15	1.330999
O4	C8	1.443429
O5	C17	1.428499
O6	C15	1.211800
N7	H21	1.010340
N7	C9	1.464730
C8	C11	1.513394
C8	H18	1.092458
C8	C12	1.515804
C9	C13	1.515677
C9	H19	1.093507
C9	H20	1.089549
C10	C14	1.342427
C10	C16	1.485843
C11	H24	1.091580
C11	H23	1.090773
C11	H22	1.090258
C12	H27	1.090774
C12	H26	1.089936
C12	H25	1.091574
C13	H30	1.090598
C13	H29	1.089341
C13	H28	1.090825
C14	H31	1.081402
C14	C15	1.464564
C16	H33	1.082481
C16	H34	1.092375
C16	H32	1.092315
C17	H37	1.090782
C17	H35	1.091194
C17	H36	1.087198

Solvation input


CPCM Dielectric	-0.02486494Eh
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	-1488.53011602	Eh
Nuclear Repulsion	1608.19740878	Eh
Electronic Energy	-3096.72752480	Eh
One Electron Energy	-5242.10271767	Eh
Two Electron Energy	2145.37519286	Eh
Potential Energy	-2972.27597963	Eh
Kinetic Energy	1483.74586361	Eh
Virial Ratio	2.00322444
Dispersion correction	-0.016769425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89569	-7.80630	-1.91061
y	-10.90575	9.96725	-0.93850
z	4.66111	-4.25094	0.41017
μ [Debye]			5.51015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53011602	Eh
Final Single Point Energy	-1488.54688545
CPCM Dielectric	-0.02486494	Eh
Nuclear Repulsion	1608.19740878	Eh
Dispersion correction	-0.016769425	Eh

Report data

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