piperophos_CONF1642_water

Title:	piperophos_CONF1642_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366735
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1642_water
S	-0.265906	1.245326	-1.676413
S	2.278174	-0.561537	-2.753650
P	1.319040	-0.006054	-1.183020
O	-0.386842	0.737082	1.968666
O	2.159425	0.761409	-0.056901
O	0.600003	-1.146396	-0.331263
N	-2.199902	0.015987	0.828419
C	-3.137449	0.069891	-0.298663
C	-4.566162	0.172957	0.241985
C	-4.897545	-0.935518	1.233013
C	-3.860402	-0.976314	2.346544
C	-2.452236	-1.061887	1.780305
C	-2.960827	-1.114722	-1.242451
C	-1.133767	0.811440	0.992287
C	-0.825753	1.873246	-0.050072
C	3.053050	1.839221	-0.396894
C	1.259078	-2.356963	0.100070
C	3.732656	2.314679	0.865378
C	2.035240	-2.172583	1.386211
C	2.780059	2.887136	1.903313
C	2.504350	-3.519048	1.916734
H	-2.942763	0.976499	-0.866932
H	-4.688034	1.144698	0.728753
H	-5.257722	0.156283	-0.602969
H	-5.894612	-0.776531	1.647737
H	-4.926871	-1.902388	0.722754
H	-4.025597	-1.834808	3.000422
H	-3.944991	-0.080909	2.968953
H	-2.309961	-2.020995	1.273470
H	-1.716617	-1.014927	2.576784
H	-1.934652	-1.185553	-1.598838
H	-3.604748	-0.981022	-2.112048
H	-3.225065	-2.066862	-0.783320
H	-0.059990	2.531826	0.353752
H	-1.693637	2.493055	-0.280847
H	2.482364	2.649870	-0.859942
H	3.787047	1.481826	-1.122136
H	0.449773	-3.073031	0.241273
H	1.901016	-2.729819	-0.702312
H	4.450735	3.079543	0.560530
H	4.319186	1.497172	1.292348
H	1.400905	-1.680040	2.126943
H	2.898266	-1.525987	1.217679
H	3.333130	3.272731	2.759827
H	2.195682	3.712098	1.491238
H	2.082343	2.139083	2.278290
H	3.141696	-4.033726	1.195946
H	1.661692	-4.173996	2.142863
H	3.080433	-3.394404	2.833073

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	C15	1.831037
S1	P3	2.078808
S2	P3	1.922337
P3	O5	1.601059
P3	O6	1.594642
O4	C14	1.231561
O5	C16	1.440777
O6	C17	1.444265
N7	C14	1.340240
N7	C8	1.467043
N7	C12	1.459990
C8	H22	1.087552
C8	C9	1.531060
C8	C13	1.524873
C9	H23	1.093653
C9	H24	1.092008
C9	C10	1.523374
C10	H26	1.093646
C10	C11	1.522262
C10	H25	1.091520
C11	H28	1.093754
C11	C12	1.520158
C11	H27	1.091722
C12	H29	1.094080
C12	H30	1.085228
C13	H33	1.089584
C13	H31	1.088606
C13	H32	1.090279
C14	C15	1.519479
C15	H34	1.087747
C15	H35	1.091166
C16	C18	1.510382
C16	H37	1.091998
C16	H36	1.094188
C17	H39	1.093125
C17	H38	1.089801
C17	C19	1.513467
C18	C20	1.520677
C18	H41	1.092995
C18	H40	1.092514
C19	H43	1.091468
C19	C21	1.521344
C19	H42	1.092549
C20	H44	1.090040
C20	H45	1.091726
C20	H46	1.089495
C21	H49	1.089534
C21	H48	1.090946
C21	H47	1.091164

Solvation input


CPCM Dielectric	-0.03723041Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77594020	Eh
Nuclear Repulsion	2491.11223436	Eh
Electronic Energy	-4459.88817457	Eh
One Electron Energy	-7662.69952417	Eh
Two Electron Energy	3202.81134961	Eh
Potential Energy	-3931.55983302	Eh
Kinetic Energy	1962.78389282	Eh
Virial Ratio	2.00305283
Dispersion correction	-0.029347536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.81582	7.98640	-1.82942
y	-6.47558	6.68167	0.20609
z	21.56485	-20.89457	0.67028
μ [Debye]			4.97993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7759402	Eh
Final Single Point Energy	-1968.80528774
CPCM Dielectric	-0.03723041	Eh
Nuclear Repulsion	2491.11223436	Eh
Dispersion correction	-0.029347536	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License