Propetamphos_CONF13_octanol

Title:	Propetamphos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394888
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_CONF13_octanol
S	-2.832918	-0.331734	1.832294
P	-2.349626	-0.148512	-0.021306
O	-0.763395	0.131089	-0.312686
O	3.734330	0.562046	-0.144930
O	-2.535058	-1.429448	-0.965768
O	3.159707	-1.474237	0.580788
N	-3.110519	1.073142	-0.806828
C	5.141979	0.292950	0.019673
C	-3.513662	2.321479	-0.169587
C	0.349488	-0.566168	0.050995
C	5.811893	1.642954	0.163269
C	5.670961	-0.488433	-1.167879
C	-2.369787	3.283367	0.095594
C	1.495253	0.119354	-0.098842
C	2.845415	-0.382554	0.157899
C	0.174326	-1.965174	0.517689
C	-3.793401	-2.103845	-1.021304
H	5.289167	-0.283001	0.936745
H	-4.027429	2.078482	0.760345
H	-4.254298	2.784064	-0.822173
H	-2.910598	1.149888	-1.797624
H	6.881827	1.506509	0.321009
H	5.419929	2.195464	1.018177
H	5.681236	2.253105	-0.732258
H	5.540573	0.070326	-2.096442
H	5.182926	-1.456753	-1.276794
H	6.737762	-0.673882	-1.036636
H	-2.750140	4.214573	0.517996
H	-1.654507	2.866840	0.806533
H	-1.833311	3.528264	-0.822305
H	1.429266	1.138172	-0.460896
H	1.122122	-2.408271	0.796466
H	-0.272765	-2.578278	-0.265935
H	-0.489663	-2.003870	1.383189
H	-3.633728	-3.022311	-1.581258
H	-4.154966	-2.354777	-0.023023
H	-4.541024	-1.496754	-1.533211

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	1.924311
P2	N7	1.639647
P2	O3	1.636829
P2	O5	1.602245
O3	C10	1.362696
O4	C8	1.442561
O4	C15	1.331970
O5	C17	1.428749
O6	C15	1.212182
N7	H21	1.013674
N7	C9	1.458405
C8	C11	1.513907
C8	C12	1.516793
C8	H18	1.092888
C9	C13	1.517893
C9	H20	1.090135
C9	H19	1.089852
C10	C16	1.485161
C10	C14	1.343566
C11	H22	1.090072
C11	H23	1.090766
C11	H24	1.091478
C12	H25	1.091532
C12	H27	1.090725
C12	H26	1.089809
C13	H28	1.090980
C13	H29	1.091125
C13	H30	1.091018
C14	H31	1.083249
C14	C15	1.463135
C16	H33	1.090804
C16	H32	1.082760
C16	H34	1.091544
C17	H35	1.087485
C17	H37	1.090664
C17	H36	1.090991

Solvation input


CPCM Dielectric	-0.02426057Eh
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	-1488.52959636	Eh
Nuclear Repulsion	1573.50669734	Eh
Electronic Energy	-3062.03629370	Eh
One Electron Energy	-5172.59317239	Eh
Two Electron Energy	2110.55687869	Eh
Potential Energy	-2972.27367141	Eh
Kinetic Energy	1483.74407505	Eh
Virial Ratio	2.00322530
Dispersion correction	-0.015962276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86617	-14.72829	-0.86212
y	7.29484	-6.37184	0.92300
z	-6.22392	4.19150	-2.03241
μ [Debye]			6.08222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52959636	Eh
Final Single Point Energy	-1488.54555864
CPCM Dielectric	-0.02426057	Eh
Nuclear Repulsion	1573.50669734	Eh
Dispersion correction	-0.015962276	Eh

Report data

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