Propetamphos_CONF2_octanol

Title:	Propetamphos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394845
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_CONF2_octanol
S	-1.617647	0.360336	1.935560
P	-2.022284	-0.042741	0.099977
O	-1.199934	-1.305689	-0.552915
O	3.035241	0.486724	-0.021442
O	-3.501500	-0.589472	-0.183050
O	3.118622	-1.711316	-0.448931
N	-1.777478	1.169662	-0.975480
C	4.464106	0.612912	0.139313
C	-1.968678	2.580486	-0.658243
C	0.142801	-1.525925	-0.567642
C	4.734833	0.981562	1.583405
C	4.944704	1.663130	-0.840167
C	-3.422609	3.010158	-0.603213
C	1.023968	-0.542987	-0.322856
C	2.480345	-0.695536	-0.282192
C	0.409737	-2.952053	-0.889004
C	-4.054840	-1.674160	0.565642
H	4.942505	-0.340231	-0.088728
H	-1.431834	3.150022	-1.417119
H	-1.474661	2.785437	0.291472
H	-1.921235	0.930613	-1.950330
H	4.376206	0.209625	2.265817
H	4.259016	1.926739	1.850764
H	5.808147	1.090272	1.742779
H	6.022229	1.795464	-0.737827
H	4.470660	2.629457	-0.658858
H	4.745132	1.368330	-1.871159
H	-3.957024	2.504531	0.202500
H	-3.494073	4.084108	-0.425353
H	-3.937280	2.793151	-1.540604
H	0.668514	0.458018	-0.122264
H	0.019076	-3.589878	-0.092705
H	1.464511	-3.161749	-1.012710
H	-0.113068	-3.228757	-1.806705
H	-5.123191	-1.685560	0.363083
H	-3.622964	-2.625811	0.253756
H	-3.897462	-1.540113	1.636794

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	1.922386
P2	O3	1.642427
P2	O5	1.602217
P2	N7	1.639042
O3	C10	1.360756
O4	C8	1.443406
O4	C15	1.331780
O5	C17	1.429431
O6	C15	1.211201
N7	H21	1.013974
N7	C9	1.458637
C8	C11	1.514793
C8	C12	1.514369
C8	H18	1.090573
C9	C13	1.517090
C9	H19	1.090168
C9	H20	1.089962
C10	C14	1.342588
C10	C16	1.486058
C11	H24	1.090514
C11	H23	1.091440
C11	H22	1.090957
C12	H25	1.090434
C12	H26	1.091503
C12	H27	1.090725
C13	H29	1.090922
C13	H28	1.091069
C13	H30	1.091183
C14	H31	1.081016
C14	C15	1.464909
C16	H32	1.092487
C16	H33	1.082508
C16	H34	1.091817
C17	H36	1.090610
C17	H37	1.090918
C17	H35	1.087444

Solvation input


CPCM Dielectric	-0.02492305Eh
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	-1488.53005724	Eh
Nuclear Repulsion	1602.87135163	Eh
Electronic Energy	-3091.40140887	Eh
One Electron Energy	-5231.43541641	Eh
Two Electron Energy	2140.03400754	Eh
Potential Energy	-2972.27849586	Eh
Kinetic Energy	1483.74843862	Eh
Virial Ratio	2.00322266
Dispersion correction	-0.016074891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38641	-10.33141	-0.94500
y	8.70690	-8.06876	0.63814
z	-3.50854	2.09776	-1.41079
μ [Debye]			4.61080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53005724	Eh
Final Single Point Energy	-1488.54613213
CPCM Dielectric	-0.02492305	Eh
Nuclear Repulsion	1602.87135163	Eh
Dispersion correction	-0.016074891	Eh

Report data

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