piperophos_CONF1451_water

Title:	piperophos_CONF1451_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366761
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_CONF1451_water
S	-0.091152	1.673626	-0.972194
S	2.376846	0.180041	-2.568651
P	1.429315	0.260371	-0.895629
O	-0.626022	-0.133502	2.214645
O	2.297181	0.589247	0.411545
O	0.615964	-1.047003	-0.469121
N	-2.317428	-0.232033	0.716135
C	-3.126451	0.332375	-0.369178
C	-4.590858	0.392611	0.073868
C	-5.110627	-0.951775	0.566111
C	-4.199740	-1.505021	1.653146
C	-2.754131	-1.543552	1.183777
C	-2.940666	-0.436867	-1.672230
C	-1.244050	0.351624	1.266571
C	-0.761985	1.688088	0.729279
C	3.609261	1.189530	0.347073
C	1.211547	-2.361278	-0.420261
C	3.573220	2.676826	0.075816
C	1.864116	-2.656739	0.913209
C	2.862418	3.491925	1.143653
C	2.285680	-4.116746	0.979647
H	-2.804030	1.356204	-0.543259
H	-4.683088	1.132421	0.874144
H	-5.191624	0.757982	-0.761734
H	-6.129142	-0.840038	0.942588
H	-5.164101	-1.662312	-0.263562
H	-4.502352	-2.514931	1.936603
H	-4.271793	-0.886400	2.552305
H	-2.646902	-2.262695	0.366516
H	-2.099543	-1.875795	1.983186
H	-1.888153	-0.494263	-1.946534
H	-3.466055	0.081249	-2.474901
H	-3.333026	-1.452465	-1.627565
H	0.000857	2.061388	1.407821
H	-1.558256	2.433918	0.700347
H	4.201976	0.672486	-0.409254
H	4.053299	0.984811	1.321156
H	0.383546	-3.046397	-0.601119
H	1.922569	-2.473464	-1.243067
H	3.136373	2.866720	-0.908107
H	4.616319	2.996190	0.006381
H	1.161679	-2.433507	1.719351
H	2.736586	-2.017104	1.057749
H	2.944745	4.558317	0.933294
H	1.799488	3.258529	1.201625
H	3.295183	3.315951	2.129874
H	2.986671	-4.367172	0.181773
H	1.427370	-4.784043	0.888737
H	2.775924	-4.335876	1.927611

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	1.828999
S1	P3	2.077251
S2	P3	1.924388
P3	O5	1.603139
P3	O6	1.597710
O4	C14	1.231320
O5	C16	1.444317
O6	C17	1.443754
N7	C14	1.340066
N7	C8	1.466622
N7	C12	1.459274
C8	C9	1.531145
C8	H22	1.087421
C8	C13	1.524531
C9	H23	1.093740
C9	H24	1.092084
C9	C10	1.523101
C10	H25	1.091601
C10	H26	1.093654
C10	C11	1.522314
C11	C12	1.520387
C11	H28	1.093787
C11	H27	1.091714
C12	H30	1.085323
C12	H29	1.093883
C13	H31	1.089183
C13	H33	1.089670
C13	H32	1.090302
C14	C15	1.518949
C15	H34	1.087060
C15	H35	1.091397
C16	H36	1.091181
C16	C18	1.512259
C16	H37	1.089916
C17	H39	1.093228
C17	H38	1.089809
C17	C19	1.513699
C18	H40	1.093160
C18	H41	1.093101
C18	C20	1.519836
C19	C21	1.521102
C19	H42	1.092298
C19	H43	1.091434
C20	H44	1.090055
C20	H45	1.089796
C20	H46	1.091276
C21	H48	1.090984
C21	H49	1.089492
C21	H47	1.091194

Solvation input


CPCM Dielectric	-0.03722517Eh
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	-1968.77333806	Eh
Nuclear Repulsion	2483.80373304	Eh
Electronic Energy	-4452.57707110	Eh
One Electron Energy	-7648.01944984	Eh
Two Electron Energy	3195.44237874	Eh
Potential Energy	-3931.55628307	Eh
Kinetic Energy	1962.78294501	Eh
Virial Ratio	2.00305199
Dispersion correction	-0.028939183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93343	9.46330	-1.47013
y	-9.02176	9.04024	0.01848
z	12.13121	-11.74539	0.38582
μ [Debye]			3.86360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77333806	Eh
Final Single Point Energy	-1968.80227724
CPCM Dielectric	-0.03722517	Eh
Nuclear Repulsion	2483.80373304	Eh
Dispersion correction	-0.028939183	Eh

Report data

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