oryzalin_CONF17_water

Title:	oryzalin_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF17_water
S	-3.801227	-0.066237	-0.196326
O	-4.240748	0.923930	-1.163970
O	-4.174756	-1.462083	-0.347252
O	0.350577	-2.977505	1.465291
O	0.178283	3.313245	-1.225104
O	1.504136	-2.766191	-0.320228
O	1.391156	2.834785	0.467698
N	2.173336	0.115286	-0.096972
N	0.703006	-2.363223	0.486645
N	0.584184	2.547352	-0.383646
N	-4.360567	0.418263	1.261623
C	2.903274	0.893287	-1.095863
C	2.989010	-0.451251	0.979200
C	0.816933	0.079151	-0.070032
C	3.873225	0.045592	-1.911760
C	2.444137	-0.184334	2.376999
C	0.065356	-1.077389	0.240837
C	0.008885	1.210060	-0.344634
C	-2.030069	-0.003867	-0.144205
C	-1.313207	-1.121438	0.242057
C	-1.366136	1.170894	-0.446864
C	3.191669	-0.915494	-2.870454
C	3.395656	-0.727673	3.430570
H	3.451869	1.703185	-0.607728
H	2.201128	1.341467	-1.800480
H	3.195813	-1.515029	0.837518
H	3.958930	0.042875	0.904285
H	4.492419	0.746501	-2.476915
H	4.559011	-0.491897	-1.252539
H	2.313696	0.892468	2.505352
H	1.460236	-0.633999	2.526126
H	-1.818521	-2.047728	0.483150
H	-1.913284	2.072213	-0.691693
H	3.926962	-1.466990	-3.456950
H	2.575880	-1.646316	-2.349571
H	2.547446	-0.380244	-3.570148
H	3.524000	-1.806448	3.329967
H	4.381714	-0.267260	3.353324
H	3.017987	-0.533705	4.434115
H	-4.123848	-0.206649	2.025933
H	-4.154455	1.386135	1.487925

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	C19	1.773022
S1	O3	1.452821
S1	N11	1.634997
S1	O2	1.452565
O4	N9	1.208013
O5	N10	1.208056
O6	N9	1.206332
O7	N10	1.207729
N8	C12	1.461464
N8	C13	1.464389
N8	C14	1.357152
N9	C17	1.456155
N10	C18	1.456311
N11	H41	1.015121
N11	H40	1.015244
C12	H24	1.093237
C12	C15	1.524821
C12	H25	1.091036
C13	H26	1.092916
C13	C16	1.523802
C13	H27	1.091108
C14	C18	1.416793
C14	C17	1.413893
C15	H28	1.092737
C15	C22	1.518980
C15	H29	1.092597
C16	H30	1.092242
C16	C23	1.520072
C16	H31	1.092016
C17	C20	1.379267
C18	C21	1.379372
C19	C20	1.382771
C19	C21	1.382922
C20	H32	1.082350
C21	H33	1.082445
C22	H34	1.090312
C22	H36	1.091370
C22	H35	1.088401
C23	H38	1.090989
C23	H37	1.091031
C23	H39	1.089661

Solvation input


CPCM Dielectric	-0.05098990Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59552071	Eh
Nuclear Repulsion	2330.71234933	Eh
Electronic Energy	-3867.30787005	Eh
One Electron Energy	-6735.09043583	Eh
Two Electron Energy	2867.78256579	Eh
Potential Energy	-3067.71761069	Eh
Kinetic Energy	1531.12208998	Eh
Virial Ratio	2.00357478
Dispersion correction	-0.024323024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.57838	-29.70057	1.87781
y	-2.14147	2.91955	0.77808
z	5.13796	-3.15017	1.98779
μ [Debye]			7.22644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59552071	Eh
Final Single Point Energy	-1536.61984374
CPCM Dielectric	-0.0509899	Eh
Nuclear Repulsion	2330.71234933	Eh
Dispersion correction	-0.024323024	Eh

Report data

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