Imicyafos_CONF616_water

Title:	Imicyafos_CONF616_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382956
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF616_water
S	1.912955	1.146587	0.465736
P	1.183627	-0.194288	-0.929311
O	0.943622	0.822137	-2.123623
O	2.034362	-1.382112	-1.200913
N	-0.335486	-0.755051	-0.427854
N	-2.338131	-0.755976	0.508012
N	-1.338739	1.306879	-0.225461
N	-2.953515	3.052933	0.407374
C	-0.644841	-2.174263	-0.231162
C	-1.824767	-2.103726	0.725264
C	-1.387594	0.020659	-0.024869
C	-3.450497	-0.289022	1.320612
C	-3.040237	0.149723	2.715121
C	2.943391	0.033453	1.489507
C	0.433556	0.379157	-3.404382
C	2.161535	-0.917196	2.376200
C	1.565541	0.183258	-4.380617
C	3.097921	-1.686016	3.296042
C	-2.241400	2.169128	0.145917
H	-0.914576	-2.632855	-1.182510
H	0.194744	-2.715977	0.194636
H	-1.515088	-2.229586	1.765636
H	-2.586176	-2.846516	0.497705
H	-3.974510	0.507396	0.796393
H	-4.154342	-1.118695	1.379455
H	-3.922829	0.469646	3.268855
H	-2.577562	-0.665093	3.271990
H	-2.340553	0.985671	2.691520
H	3.529608	0.726300	2.096461
H	3.643590	-0.495108	0.843660
H	-0.243255	1.165097	-3.735382
H	-0.153160	-0.535113	-3.291761
H	1.593880	-1.621507	1.763830
H	1.434649	-0.355019	2.965642
H	3.826091	-2.266457	2.727613
H	3.649863	-1.011720	3.952543
H	2.542483	-2.380505	3.926289
H	2.160272	1.090628	-4.487161
H	2.222553	-0.631550	-4.076432
H	1.155262	-0.062897	-5.360303

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	C14	1.830020
S1	P2	2.067854
P2	O3	1.586538
P2	O4	1.486083
P2	N5	1.695175
O3	C15	1.448013
N5	C9	1.465794
N5	C11	1.367865
N6	C12	1.454552
N6	C10	1.458482
N6	C11	1.338150
N7	C19	1.302379
N7	C11	1.302684
N8	C19	1.164723
C9	H21	1.086122
C9	H20	1.090012
C9	C10	1.520510
C10	H22	1.092756
C10	H23	1.087779
C12	C13	1.518376
C12	H24	1.087969
C12	H25	1.089595
C13	H28	1.090378
C13	H26	1.089927
C13	H27	1.089998
C14	H29	1.091824
C14	C16	1.516989
C14	H30	1.089391
C15	C17	1.507581
C15	H31	1.088731
C15	H32	1.092158
C16	H34	1.091718
C16	C18	1.521188
C16	H33	1.092375
C17	H38	1.090127
C17	H40	1.090278
C17	H39	1.090002
C18	H36	1.091013
C18	H37	1.089971
C18	H35	1.090988

Solvation input


CPCM Dielectric	-0.05377473Eh
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	-1541.03523308	Eh
Nuclear Repulsion	1928.34534293	Eh
Electronic Energy	-3469.38057601	Eh
One Electron Energy	-5946.60274186	Eh
Two Electron Energy	2477.22216586	Eh
Potential Energy	-3076.98286672	Eh
Kinetic Energy	1535.94763365	Eh
Virial Ratio	2.00331235
Dispersion correction	-0.021157973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82050	-1.15017	-0.32966
y	-15.08103	10.94429	-4.13674
z	10.46263	-9.63002	0.83261
μ [Debye]			10.75831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03523308	Eh
Final Single Point Energy	-1541.05639105
CPCM Dielectric	-0.05377473	Eh
Nuclear Repulsion	1928.34534293	Eh
Dispersion correction	-0.021157973	Eh

Report data

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