Propetamphos_CONF281_octanol

Title:	Propetamphos_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394813
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_CONF281_octanol
S	-2.085523	-0.606530	2.226490
P	-2.119949	-0.050259	0.386643
O	-0.858238	0.867254	-0.115143
O	3.243858	0.000984	0.099285
O	-2.001157	-1.194342	-0.732793
O	2.708831	-2.145950	0.434374
N	-3.419620	0.856440	-0.009092
C	4.660169	-0.281943	0.070535
C	-3.663798	1.461274	-1.313891
C	0.474961	0.606148	-0.128029
C	5.351858	1.006245	0.463454
C	5.067615	-0.758076	-1.310380
C	-3.321872	2.939142	-1.359179
C	0.972473	-0.594212	0.215824
C	2.378619	-0.992494	0.254216
C	1.225975	1.822244	-0.568331
C	-2.904433	-2.300943	-0.699033
H	4.883512	-1.053176	0.811365
H	-4.716112	1.312337	-1.562762
H	-3.094320	0.915723	-2.066430
H	-3.926897	1.257860	0.766979
H	6.430561	0.850449	0.486484
H	5.045212	1.339311	1.455939
H	5.146075	1.807228	-0.249119
H	6.141054	-0.950327	-1.330214
H	4.849341	-0.002275	-2.067199
H	4.565094	-1.683599	-1.591789
H	-2.263114	3.112754	-1.168187
H	-3.558400	3.350467	-2.341079
H	-3.896233	3.499087	-0.619509
H	0.307878	-1.399849	0.496310
H	0.539899	2.559125	-0.981724
H	1.968034	1.585172	-1.326776
H	1.747730	2.285361	0.270378
H	-3.929169	-1.982922	-0.900104
H	-2.586977	-2.992140	-1.477033
H	-2.868467	-2.810830	0.265439

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	1.922410
P2	O3	1.638760
P2	N7	1.633357
P2	O5	1.605047
O3	C10	1.358588
O4	C8	1.444580
O4	C15	1.326514
O5	C17	1.428850
O6	C15	1.213243
N7	C9	1.458749
N7	H21	1.010324
C8	H18	1.092480
C8	C12	1.516457
C8	C11	1.514017
C9	C13	1.517583
C9	H19	1.091551
C9	H20	1.090067
C10	C16	1.495586
C10	C14	1.344105
C11	H22	1.090139
C11	H23	1.090867
C11	H24	1.091641
C12	H25	1.090699
C12	H26	1.091629
C12	H27	1.090097
C13	H29	1.090533
C13	H30	1.091119
C13	H28	1.089765
C14	C15	1.461968
C14	H31	1.081393
C16	H34	1.090935
C16	H33	1.087241
C16	H32	1.088388
C17	H36	1.088033
C17	H35	1.091628
C17	H37	1.091551

Solvation input


CPCM Dielectric	-0.02845921Eh
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	-1488.52954230	Eh
Nuclear Repulsion	1604.59384195	Eh
Electronic Energy	-3093.12338425	Eh
One Electron Energy	-5234.68604038	Eh
Two Electron Energy	2141.56265613	Eh
Potential Energy	-2972.26412292	Eh
Kinetic Energy	1483.73458062	Eh
Virial Ratio	2.00323168
Dispersion correction	-0.017213000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.91174	-12.93662	-1.02488
y	10.51252	-8.46344	2.04908
z	-13.52263	11.44053	-2.08210
μ [Debye]			7.86901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5295423	Eh
Final Single Point Energy	-1488.5467553
CPCM Dielectric	-0.02845921	Eh
Nuclear Repulsion	1604.59384195	Eh
Dispersion correction	-0.017213000	Eh

Report data

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