Propetamphos_CONF471_octanol

Title:	Propetamphos_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394757
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_CONF471_octanol
S	-1.860832	-0.150730	2.382983
P	-2.063559	-0.271436	0.476174
O	-0.875677	-1.069584	-0.330030
O	3.218923	-0.147352	-0.330682
O	-3.187314	-1.268579	-0.079900
O	2.705178	1.848541	0.536832
N	-2.302151	1.175848	-0.252511
C	4.634708	0.139797	-0.335069
C	-2.325445	1.399988	-1.694618
C	0.445570	-0.777159	-0.413582
C	5.238539	-0.748836	-1.401142
C	5.220598	-0.124028	1.038003
C	-3.281661	2.520778	-2.049625
C	0.964464	0.344500	0.116773
C	2.366525	0.757644	0.126792
C	1.158941	-1.860376	-1.156975
C	-4.536288	-1.104549	0.362816
H	4.785568	1.186499	-0.608770
H	-2.636385	0.479494	-2.188735
H	-1.320856	1.633140	-2.057686
H	-2.091146	1.988747	0.310504
H	4.813933	-0.541197	-2.384188
H	5.089817	-1.806379	-1.175525
H	6.312126	-0.569033	-1.461878
H	5.074284	-1.164107	1.335346
H	4.784428	0.518072	1.803024
H	6.293700	0.070543	1.021957
H	-3.256833	2.709801	-3.123247
H	-4.306625	2.272787	-1.772633
H	-3.008949	3.450134	-1.546027
H	0.324014	1.057657	0.617920
H	1.804316	-1.461488	-1.935744
H	0.438941	-2.530376	-1.622901
H	1.779797	-2.453478	-0.484576
H	-5.099421	-1.948084	-0.028515
H	-4.601397	-1.109750	1.451971
H	-4.969877	-0.178874	-0.018348

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	1.921351
P2	O3	1.642580
P2	O5	1.601979
P2	N7	1.637846
O3	C10	1.355798
O4	C8	1.444618
O4	C15	1.324720
O5	C17	1.429208
O6	C15	1.213621
N7	C9	1.459607
N7	H21	1.011095
C8	H18	1.092363
C8	C12	1.515981
C8	C11	1.513536
C9	H20	1.093333
C9	C13	1.515437
C9	H19	1.090020
C10	C16	1.494955
C10	C14	1.344859
C11	H23	1.091521
C11	H24	1.090233
C11	H22	1.090772
C12	H27	1.090717
C12	H26	1.089860
C12	H25	1.091597
C13	H28	1.090417
C13	H29	1.090310
C13	H30	1.091643
C14	C15	1.461699
C14	H31	1.081627
C16	H33	1.088295
C16	H34	1.090574
C16	H32	1.087245
C17	H37	1.090944
C17	H36	1.091112
C17	H35	1.087111

Solvation input


CPCM Dielectric	-0.02873533Eh
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	-1488.52934597	Eh
Nuclear Repulsion	1602.49056004	Eh
Electronic Energy	-3091.01990601	Eh
One Electron Energy	-5230.15575935	Eh
Two Electron Energy	2139.13585335	Eh
Potential Energy	-2972.27171424	Eh
Kinetic Energy	1483.74236827	Eh
Virial Ratio	2.00322629
Dispersion correction	-0.017159617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30068	-11.93937	-0.63869
y	1.67025	-2.02957	-0.35933
z	-13.85530	11.41409	-2.44121
μ [Debye]			6.47862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52934597	Eh
Final Single Point Energy	-1488.54650559
CPCM Dielectric	-0.02873533	Eh
Nuclear Repulsion	1602.49056004	Eh
Dispersion correction	-0.017159617	Eh

Report data

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