Isofenphos_CONF134_water

Title:	Isofenphos_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382895
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF134_water
S	2.511039	2.072283	0.172403
P	1.349645	0.586950	-0.237057
O	-0.082589	0.988148	-0.931820
O	1.791397	-0.326142	-1.479783
O	-1.284406	-1.437825	-0.747116
O	-3.469948	-1.173492	-1.132381
N	1.021680	-0.391183	1.031838
C	1.323867	-0.156591	2.442387
C	0.113956	0.395559	3.180214
C	1.822462	-1.452108	3.062540
C	-1.153314	1.397318	-0.181377
C	-2.282752	0.581720	-0.081170
C	3.171838	-0.639818	-1.733026
C	-1.235557	-2.741311	-1.383327
C	-1.137077	2.657445	0.398853
C	-3.392760	1.064639	0.612372
C	-2.411853	-0.757143	-0.718778
C	-2.239702	3.104432	1.108305
C	-3.369300	2.306254	1.221648
C	-0.110170	-3.500834	-0.716590
C	-1.019702	-2.564988	-2.871590
C	3.785998	-1.539123	-0.687568
H	2.127775	0.579634	2.476626
H	0.370992	-1.149421	0.861091
H	0.341313	0.543922	4.236632
H	-0.731350	-0.292352	3.111704
H	-0.195659	1.355709	2.766163
H	1.052077	-2.225997	3.030635
H	2.701828	-1.826145	2.537215
H	2.092809	-1.295822	4.106932
H	3.168534	-1.129097	-2.705562
H	3.739290	0.288313	-1.828033
H	-2.178433	-3.258193	-1.197076
H	-0.265386	3.287818	0.284772
H	-4.279280	0.449425	0.688659
H	-2.215765	4.084525	1.565401
H	-4.233251	2.655106	1.770202
H	-0.265669	-3.586944	0.359508
H	-0.068220	-4.510027	-1.125607
H	0.857664	-3.029912	-0.893718
H	-1.838425	-2.023168	-3.344455
H	-0.955746	-3.544368	-3.346071
H	-0.088596	-2.033203	-3.072280
H	3.887925	-1.041870	0.277168
H	4.786066	-1.822903	-1.016566
H	3.207391	-2.452873	-0.550666

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	1.929432
P2	O3	1.641630
P2	N7	1.635359
P2	O4	1.604135
O3	C11	1.370050
O4	C13	1.438104
O5	C17	1.317296
O5	C14	1.451284
O6	C17	1.209950
N7	C8	1.461506
N7	H24	1.013644
C8	H23	1.090627
C8	C9	1.520902
C8	C10	1.520379
C9	H25	1.090744
C9	H26	1.091997
C9	H27	1.090499
C10	H30	1.090077
C10	H29	1.090484
C10	H28	1.092435
C11	C15	1.387390
C11	C12	1.396736
C12	C16	1.395109
C12	C17	1.488545
C13	H32	1.091996
C13	H31	1.088683
C13	C22	1.509611
C14	H33	1.091271
C14	C21	1.514137
C14	C20	1.512584
C15	H34	1.081772
C15	C18	1.385244
C16	H35	1.081770
C16	C19	1.383248
C18	H36	1.081708
C18	C19	1.387778
C19	H37	1.081213
C20	H38	1.090680
C20	H40	1.090800
C20	H39	1.089736
C21	H43	1.090885
C21	H42	1.090141
C21	H41	1.089714
C22	H44	1.090122
C22	H46	1.090168
C22	H45	1.090370

Solvation input


CPCM Dielectric	-0.03195497Eh
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	-1681.49776995	Eh
Nuclear Repulsion	2417.16339053	Eh
Electronic Energy	-4098.66116048	Eh
One Electron Energy	-7115.00991176	Eh
Two Electron Energy	3016.34875128	Eh
Potential Energy	-3357.35747162	Eh
Kinetic Energy	1675.85970167	Eh
Virial Ratio	2.00336428
Dispersion correction	-0.029038270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93716	-8.39892	0.53824
y	-21.46293	19.60803	-1.85489
z	8.77865	-7.49837	1.28027
μ [Debye]			5.88986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49776995	Eh
Final Single Point Energy	-1681.52680822
CPCM Dielectric	-0.03195497	Eh
Nuclear Repulsion	2417.16339053	Eh
Dispersion correction	-0.029038270	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License