Imicyafos_CONF250_water

Title:	Imicyafos_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383001
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_CONF250_water
S	1.818471	0.946855	0.189282
P	1.014696	-0.614763	-0.918445
O	0.651117	0.045440	-2.317733
O	1.858668	-1.836841	-0.947728
N	-0.518203	-1.001087	-0.331285
N	-2.509192	-0.750738	0.588936
N	-1.356284	1.139250	-0.359199
N	-2.806485	3.075883	0.089201
C	-0.922852	-2.361666	0.031882
C	-2.089688	-2.094406	0.969367
C	-1.505497	-0.108952	-0.019216
C	-3.596080	-0.116762	1.316908
C	-3.180043	0.430837	2.670715
C	3.075592	0.101809	1.223856
C	1.630042	0.724284	-3.137362
C	2.589187	-0.232193	2.621848
C	1.220085	2.161419	-3.327079
C	1.446645	-1.231137	2.673150
C	-2.173948	2.112725	-0.079842
H	-1.231703	-2.910623	-0.857951
H	-0.119698	-2.905279	0.520478
H	-1.783390	-2.114399	2.018389
H	-2.901965	-2.804856	0.831139
H	-4.039834	0.659766	0.697046
H	-4.366866	-0.876985	1.439367
H	-4.045446	0.872612	3.164474
H	-2.794256	-0.355428	3.319740
H	-2.415809	1.203631	2.582824
H	3.903890	0.809404	1.266186
H	3.433606	-0.779924	0.695086
H	1.659366	0.191134	-4.086886
H	2.624934	0.657972	-2.691747
H	2.306341	0.686466	3.140329
H	3.451910	-0.633548	3.161050
H	0.529153	-0.815162	2.253735
H	1.687984	-2.143985	2.125708
H	1.228291	-1.512427	3.703400
H	1.230062	2.709722	-2.384666
H	1.922321	2.647184	-4.004919
H	0.224882	2.238655	-3.764883

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	1.834339
S1	P2	2.076479
P2	O4	1.485470
P2	O3	1.589360
P2	N5	1.686352
O3	C15	1.446000
N5	C9	1.465198
N5	C11	1.366763
N6	C12	1.453683
N6	C10	1.458134
N6	C11	1.337588
N7	C19	1.301641
N7	C11	1.302252
N8	C19	1.164625
C9	H21	1.085955
C9	H20	1.090204
C9	C10	1.520464
C10	H23	1.087952
C10	H22	1.093007
C12	C13	1.518468
C12	H24	1.088183
C12	H25	1.089517
C13	H28	1.090408
C13	H26	1.089902
C13	H27	1.090082
C14	H29	1.090211
C14	H30	1.088680
C14	C16	1.517409
C15	H32	1.092145
C15	H31	1.089360
C15	C17	1.506458
C16	H34	1.093671
C16	C18	1.518527
C16	H33	1.092135
C17	H39	1.090216
C17	H38	1.090357
C17	H40	1.089985
C18	H35	1.091208
C18	H36	1.091434
C18	H37	1.090054

Solvation input


CPCM Dielectric	-0.04953285Eh
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	-1541.03451956	Eh
Nuclear Repulsion	1954.46452335	Eh
Electronic Energy	-3495.49904291	Eh
One Electron Energy	-5999.24481983	Eh
Two Electron Energy	2503.74577692	Eh
Potential Energy	-3076.99142663	Eh
Kinetic Energy	1535.95690707	Eh
Virial Ratio	2.00330583
Dispersion correction	-0.022382081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28049	0.14611	0.42660
y	-4.62955	1.64827	-2.98128
z	13.21786	-11.78720	1.43065
μ [Debye]			8.47483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03451956	Eh
Final Single Point Energy	-1541.05690164
CPCM Dielectric	-0.04953285	Eh
Nuclear Repulsion	1954.46452335	Eh
Dispersion correction	-0.022382081	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License