Propetamphos_CONF40_octanol

Title:	Propetamphos_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394771
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_CONF40_octanol
S	-1.568661	0.037822	2.412676
P	-2.129286	0.007898	0.573847
O	-1.369715	-1.102310	-0.373405
O	2.884179	0.687321	0.010793
O	-3.623464	-0.487499	0.290423
O	2.919001	-1.300313	-1.016857
N	-1.985828	1.421842	-0.225865
C	4.317354	0.829875	-0.057507
C	-2.308913	1.652297	-1.629865
C	-0.045588	-1.240026	-0.638896
C	4.967420	0.081891	1.090702
C	4.592684	2.317888	-0.004960
C	-1.266356	2.534428	-2.288575
C	0.859325	-0.327262	-0.248345
C	2.303375	-0.407202	-0.476620
C	0.180636	-2.499856	-1.394715
C	-4.102097	-1.737601	0.792539
H	4.672924	0.428967	-1.009798
H	-3.299824	2.104631	-1.717677
H	-2.357485	0.692467	-2.144000
H	-1.887872	2.246162	0.350330
H	6.048877	0.217290	1.051240
H	4.770695	-0.989384	1.048252
H	4.617961	0.459295	2.053373
H	4.125251	2.841752	-0.839771
H	5.666640	2.494804	-0.063430
H	4.231964	2.759551	0.925795
H	-1.169775	3.489624	-1.769426
H	-0.288536	2.052111	-2.297248
H	-1.549650	2.747834	-3.319759
H	0.535864	0.552271	0.290636
H	-0.463383	-2.523464	-2.275911
H	-0.092223	-3.356923	-0.774690
H	1.208940	-2.617066	-1.711933
H	-5.186848	-1.714200	0.720196
H	-3.722538	-2.569375	0.198237
H	-3.819747	-1.880706	1.836815

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	1.922625
P2	O3	1.645234
P2	O5	1.599473
P2	N7	1.630754
O3	C10	1.357484
O4	C8	1.441866
O4	C15	1.331497
O5	C17	1.429673
O6	C15	1.211816
N7	H21	1.010495
N7	C9	1.459010
C8	H18	1.092710
C8	C12	1.514183
C8	C11	1.516723
C9	H20	1.089939
C9	H19	1.092804
C9	C13	1.516238
C10	C16	1.486476
C10	C14	1.343330
C11	H22	1.090614
C11	H23	1.090015
C11	H24	1.091463
C12	H26	1.090000
C12	H25	1.090796
C12	H27	1.091554
C13	H28	1.091441
C13	H30	1.090476
C13	H29	1.090338
C14	C15	1.464165
C14	H31	1.081067
C16	H33	1.092450
C16	H34	1.082485
C16	H32	1.091707
C17	H37	1.091198
C17	H35	1.087412
C17	H36	1.090462

Solvation input


CPCM Dielectric	-0.02488400Eh
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	-1488.53266378	Eh
Nuclear Repulsion	1612.70176835	Eh
Electronic Energy	-3101.23443214	Eh
One Electron Energy	-5250.89179169	Eh
Two Electron Energy	2149.65735955	Eh
Potential Energy	-2972.27766450	Eh
Kinetic Energy	1483.74500071	Eh
Virial Ratio	2.00322674
Dispersion correction	-0.016726570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55664	-14.50447	-0.94784
y	6.42798	-5.57353	0.85445
z	-9.89003	8.54333	-1.34670
μ [Debye]			4.71576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53266378	Eh
Final Single Point Energy	-1488.54939035
CPCM Dielectric	-0.024884	Eh
Nuclear Repulsion	1612.70176835	Eh
Dispersion correction	-0.016726570	Eh

Report data

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