Propetamphos_CONF242_octanol

Title:	Propetamphos_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394831
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_CONF242_octanol
S	-1.263429	2.543304	-0.653592
P	-1.898386	0.755924	-0.333973
O	-1.129271	-0.452287	-1.130055
O	3.144990	0.107085	0.616457
O	-1.709286	0.185781	1.152614
O	2.977219	-1.612293	-0.808705
N	-3.462540	0.528382	-0.771145
C	4.534198	-0.171376	0.888774
C	-4.129006	-0.758618	-0.981900
C	0.164043	-0.856701	-1.075591
C	4.653129	-1.278779	1.918190
C	5.136905	1.130260	1.373012
C	-4.078936	-1.689315	0.213120
C	1.082190	-0.241215	-0.311874
C	2.472901	-0.677598	-0.223942
C	0.380147	-2.036909	-1.964317
C	-2.161256	0.951481	2.269927
H	5.026198	-0.473476	-0.039065
H	-3.728864	-1.264695	-1.864936
H	-5.168735	-0.519524	-1.203068
H	-3.827450	1.281771	-1.336643
H	5.705295	-1.460566	2.140777
H	4.227514	-2.218032	1.565507
H	4.157177	-1.003544	2.850843
H	6.199922	0.990280	1.570232
H	4.667861	1.470839	2.297840
H	5.041675	1.919233	0.625910
H	-4.452936	-1.203112	1.114646
H	-4.712286	-2.554154	0.013646
H	-3.077011	-2.067053	0.412729
H	0.821177	0.622881	0.283309
H	0.669237	-2.915209	-1.387318
H	1.169901	-1.850673	-2.689968
H	-0.533351	-2.273860	-2.506054
H	-1.915353	0.380119	3.161735
H	-1.657393	1.917921	2.314105
H	-3.239989	1.110003	2.233609

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	1.923552
P2	O5	1.603360
P2	N7	1.639961
P2	O3	1.638615
O3	C10	1.356163
O4	C8	1.442774
O4	C15	1.331804
O5	C17	1.427922
O6	C15	1.212410
N7	H21	1.010219
N7	C9	1.464569
C8	H18	1.092801
C8	C12	1.513935
C8	C11	1.516636
C9	C13	1.515512
C9	H20	1.089549
C9	H19	1.093609
C10	C16	1.493126
C10	C14	1.343533
C11	H22	1.090708
C11	H24	1.091588
C11	H23	1.089830
C12	H25	1.090181
C12	H26	1.091468
C12	H27	1.090738
C13	H30	1.089212
C13	H28	1.090421
C13	H29	1.090353
C14	H31	1.081218
C14	C15	1.460219
C16	H33	1.088561
C16	H32	1.089914
C16	H34	1.088165
C17	H37	1.090923
C17	H35	1.087311
C17	H36	1.090796

Solvation input


CPCM Dielectric	-0.02519206Eh
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	-1488.52956294	Eh
Nuclear Repulsion	1609.17019821	Eh
Electronic Energy	-3097.69976115	Eh
One Electron Energy	-5244.07338091	Eh
Two Electron Energy	2146.37361975	Eh
Potential Energy	-2972.26963002	Eh
Kinetic Energy	1483.74006708	Eh
Virial Ratio	2.00322799
Dispersion correction	-0.016855863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36445	-8.20489	-1.84044
y	-10.65330	9.90768	-0.74562
z	9.90719	-9.06851	0.83868
μ [Debye]			5.47906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52956294	Eh
Final Single Point Energy	-1488.5464188
CPCM Dielectric	-0.02519206	Eh
Nuclear Repulsion	1609.17019821	Eh
Dispersion correction	-0.016855863	Eh

Report data

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