Propetamphos_CONF12_octanol

Title:	Propetamphos_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394896
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_CONF12_octanol
S	-1.304794	2.558619	0.214717
P	-1.910844	0.742237	0.053224
O	-1.148706	-0.174031	-1.069957
O	3.157806	-0.057642	0.661242
O	-1.670321	-0.229062	1.308560
O	3.016467	-1.357400	-1.152546
N	-3.485328	0.593427	-0.359804
C	4.569350	-0.321107	0.813974
C	-4.148144	-0.663866	-0.695588
C	0.144837	-0.571786	-1.178691
C	4.784153	-1.643301	1.524449
C	5.132124	0.848451	1.593194
C	-4.262206	-0.900445	-2.189986
C	1.084788	-0.220576	-0.286121
C	2.491862	-0.624945	-0.342136
C	0.292552	-1.402453	-2.403429
C	-2.176924	0.138369	2.592106
H	5.034118	-0.352585	-0.174542
H	-5.141084	-0.650211	-0.242749
H	-3.609363	-1.483589	-0.219762
H	-3.919637	1.428105	-0.729538
H	5.852951	-1.820061	1.651050
H	4.378929	-2.484932	0.962970
H	4.327218	-1.637034	2.515762
H	4.695142	0.915533	2.591143
H	4.960831	1.793839	1.076822
H	6.209176	0.726140	1.708670
H	-4.809999	-0.091395	-2.676165
H	-3.283296	-0.979547	-2.662744
H	-4.804148	-1.827187	-2.383668
H	0.827222	0.417072	0.548638
H	-0.044768	-0.834435	-3.273116
H	-0.346274	-2.285641	-2.330551
H	1.311833	-1.725123	-2.572511
H	-3.268623	0.155451	2.598207
H	-1.829817	-0.615764	3.295993
H	-1.799756	1.114191	2.903170

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	1.921619
P2	O3	1.637662
P2	N7	1.634545
P2	O5	1.605348
O3	C10	1.357677
O4	C8	1.444021
O4	C15	1.331196
O5	C17	1.427985
O6	C15	1.211802
N7	H21	1.010948
N7	C9	1.460432
C8	H18	1.092778
C8	C12	1.513857
C8	C11	1.516282
C9	H19	1.091412
C9	H20	1.090248
C9	C13	1.517302
C10	C16	1.487216
C10	C14	1.342959
C11	H22	1.090688
C11	H24	1.091572
C11	H23	1.089866
C12	H26	1.090752
C12	H27	1.090108
C12	H25	1.091492
C13	H29	1.089964
C13	H30	1.090901
C13	H28	1.091334
C14	H31	1.081553
C14	C15	1.465097
C16	H32	1.092147
C16	H34	1.082422
C16	H33	1.092443
C17	H37	1.091442
C17	H35	1.091850
C17	H36	1.088419

Solvation input


CPCM Dielectric	-0.02527355Eh
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	-1488.53254980	Eh
Nuclear Repulsion	1599.84487150	Eh
Electronic Energy	-3088.37742130	Eh
One Electron Energy	-5225.38320682	Eh
Two Electron Energy	2137.00578552	Eh
Potential Energy	-2972.26737402	Eh
Kinetic Energy	1483.73482422	Eh
Virial Ratio	2.00323355
Dispersion correction	-0.016465659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99028	-7.86946	-1.87918
y	-10.97145	9.99532	-0.97613
z	2.67417	-2.01418	0.65999
μ [Debye]			5.63783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5325498	Eh
Final Single Point Energy	-1488.54901546
CPCM Dielectric	-0.02527355	Eh
Nuclear Repulsion	1599.8448715	Eh
Dispersion correction	-0.016465659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License