Propetamphos_CONF140_octanol

Title:	Propetamphos_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394878
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_CONF140_octanol
S	-1.989922	0.715121	1.856183
P	-2.096894	-0.008527	0.079851
O	-0.918361	-1.079254	-0.318416
O	3.214212	-0.404442	0.169765
O	-3.350231	-0.964767	-0.212682
O	2.813184	1.760847	-0.220853
N	-2.074373	1.080985	-1.145911
C	4.640373	-0.187558	0.260541
C	-2.671466	2.409449	-1.041767
C	0.431871	-0.926126	-0.234063
C	5.253167	-0.158329	-1.125870
C	5.182032	-1.315744	1.111284
C	-4.187649	2.408338	-1.092407
C	0.996359	0.292125	-0.202454
C	2.417199	0.620749	-0.093394
C	1.099891	-2.261149	-0.202681
C	-3.657735	-2.068088	0.644645
H	4.821378	0.764024	0.765634
H	-2.262331	3.001760	-1.860255
H	-2.319181	2.868735	-0.118361
H	-2.081435	0.688509	-2.080288
H	4.850994	0.649460	-1.737181
H	5.090431	-1.102221	-1.649593
H	6.329726	-0.001721	-1.046462
H	6.255742	-1.186887	1.248724
H	5.019094	-2.288127	0.642782
H	4.722401	-1.327070	2.100312
H	-4.568900	3.430111	-1.082383
H	-4.553609	1.923485	-1.998682
H	-4.613764	1.887686	-0.233567
H	0.373771	1.172399	-0.284767
H	1.971708	-2.298786	-0.850291
H	0.404430	-3.036014	-0.520255
H	1.427866	-2.505588	0.809382
H	-2.962816	-2.893738	0.486439
H	-3.636277	-1.773933	1.695057
H	-4.663052	-2.396618	0.390603

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	1.921058
P2	N7	1.640133
P2	O5	1.603379
P2	O3	1.641345
O3	C10	1.361503
O4	C8	1.445411
O4	C15	1.324952
O5	C17	1.430694
O6	C15	1.213620
N7	C9	1.460200
N7	H21	1.013483
C8	H18	1.092424
C8	C11	1.516083
C8	C12	1.513262
C9	H20	1.089829
C9	C13	1.517029
C9	H19	1.090021
C10	C16	1.493158
C10	C14	1.343049
C11	H24	1.090785
C11	H22	1.089939
C11	H23	1.091651
C12	H26	1.091591
C12	H25	1.090113
C12	H27	1.090672
C13	H28	1.090630
C13	H29	1.091029
C13	H30	1.090990
C14	C15	1.462421
C14	H31	1.081330
C16	H33	1.088547
C16	H32	1.086683
C16	H34	1.091600
C17	H37	1.087719
C17	H35	1.090706
C17	H36	1.091033

Solvation input


CPCM Dielectric	-0.02755160Eh
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	-1488.52806912	Eh
Nuclear Repulsion	1605.07448536	Eh
Electronic Energy	-3093.60255448	Eh
One Electron Energy	-5235.69012646	Eh
Two Electron Energy	2142.08757198	Eh
Potential Energy	-2972.27135847	Eh
Kinetic Energy	1483.74328935	Eh
Virial Ratio	2.00322480
Dispersion correction	-0.016977446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.32892	-11.70247	-0.37355
y	-4.68349	2.71221	-1.97128
z	-5.61246	4.18467	-1.42779
μ [Debye]			6.25925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52806912	Eh
Final Single Point Energy	-1488.54504657
CPCM Dielectric	-0.0275516	Eh
Nuclear Repulsion	1605.07448536	Eh
Dispersion correction	-0.016977446	Eh

Report data

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