Imicyafos_CONF394_water

Title:	Imicyafos_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382989
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_CONF394_water
S	1.393825	0.665135	1.101562
P	0.748262	-0.534826	-0.475308
O	0.545796	0.401660	-1.744839
O	1.568945	-1.758163	-0.664280
N	-0.857952	-0.962324	-0.161830
N	-2.863520	-0.778473	0.748507
N	-1.558835	1.184665	0.254760
N	-2.956020	3.080917	0.968978
C	-1.242128	-2.340094	0.163008
C	-2.738445	-2.184547	0.379959
C	-1.810027	-0.092732	0.295775
C	-4.185393	-0.221110	0.989835
C	-4.937708	0.119481	-0.284057
C	3.018610	-0.090430	1.480825
C	1.577001	1.265199	-2.265714
C	4.134573	0.373141	0.564115
C	2.531723	0.525104	-3.168744
C	5.471931	-0.217451	0.985897
C	-2.356085	2.133829	0.653990
H	-1.010629	-3.020022	-0.650983
H	-0.736901	-2.678768	1.068520
H	-3.111242	-2.826050	1.175359
H	-3.304979	-2.391767	-0.530789
H	-4.731690	-0.968699	1.563951
H	-4.097907	0.647360	1.639597
H	-4.420247	0.877542	-0.872746
H	-5.080910	-0.760352	-0.911144
H	-5.922457	0.511302	-0.030476
H	2.917978	-1.174685	1.489297
H	3.211326	0.221052	2.509071
H	2.104701	1.748017	-1.439905
H	1.044895	2.040420	-2.814169
H	4.186397	1.463653	0.581844
H	3.913563	0.085669	-0.466044
H	5.462650	-1.306694	0.929364
H	6.274467	0.139953	0.341023
H	5.723850	0.059598	2.010534
H	3.114386	-0.220919	-2.629352
H	2.006389	0.032560	-3.986653
H	3.229989	1.240140	-3.603756

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	2.084029
S1	C14	1.831569
P2	O4	1.485188
P2	N5	1.691433
P2	O3	1.590505
O3	C15	1.442357
N5	C9	1.466752
N5	C11	1.368225
N6	C12	1.454731
N6	C10	1.458943
N6	C11	1.336059
N7	C19	1.302269
N7	C11	1.302506
N8	C19	1.164524
C9	C10	1.519943
C9	H20	1.085576
C9	H21	1.090828
C10	H22	1.087734
C10	H23	1.092411
C12	H25	1.088157
C12	C13	1.518150
C12	H24	1.089467
C13	H26	1.090402
C13	H28	1.089751
C13	H27	1.089886
C14	H29	1.088948
C14	C16	1.516782
C14	H30	1.091536
C15	H31	1.092493
C15	C17	1.508210
C15	H32	1.088534
C16	H33	1.091887
C16	H34	1.092114
C16	C18	1.521586
C17	H40	1.089994
C17	H38	1.089491
C17	H39	1.089748
C18	H36	1.089800
C18	H35	1.090749
C18	H37	1.090917

Solvation input


CPCM Dielectric	-0.04928311Eh
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	-1541.03570764	Eh
Nuclear Repulsion	1906.53842393	Eh
Electronic Energy	-3447.57413157	Eh
One Electron Energy	-5903.54044615	Eh
Two Electron Energy	2455.96631458	Eh
Potential Energy	-3076.99199160	Eh
Kinetic Energy	1535.95628396	Eh
Virial Ratio	2.00330701
Dispersion correction	-0.020231319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95672	-9.73787	0.21885
y	-5.64575	2.67908	-2.96667
z	-3.99161	3.84522	-0.14639
μ [Debye]			7.57032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03570764	Eh
Final Single Point Energy	-1541.05593896
CPCM Dielectric	-0.04928311	Eh
Nuclear Repulsion	1906.53842393	Eh
Dispersion correction	-0.020231319	Eh

Report data

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