dimethametryn_CONF2_gas

Title:	dimethametryn_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/298949
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N5S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
dimethametryn_CONF2_gas
S	-1.199628	2.651710	-0.337512
N	1.801826	-1.197102	-0.280743
N	-0.387470	-1.634424	0.147934
N	0.337212	0.579194	-0.285002
N	-2.590729	-2.005469	0.586809
N	-1.946560	0.152174	0.142278
C	3.922040	-0.370685	0.654404
C	2.983455	-0.408588	-0.564322
C	5.160251	0.478275	0.377803
C	3.196522	0.147408	1.892610
C	3.653416	-0.945844	-1.825096
C	0.552035	-0.731811	-0.135960
C	-1.612098	-1.138500	0.279510
C	-0.924142	0.937477	-0.133730
C	-3.990364	-1.663261	0.671191
C	-4.685308	-1.597904	-0.680976
C	-2.979684	2.770478	-0.077452
H	4.254940	-1.398453	0.854343
H	2.632894	0.607077	-0.756856
H	4.882127	1.493967	0.086743
H	5.780387	0.554895	1.271542
H	5.786248	0.064388	-0.411949
H	2.800409	1.150419	1.723254
H	2.362008	-0.491245	2.178935
H	3.876046	0.196990	2.744571
H	4.477400	-0.311165	-2.146714
H	4.053553	-1.950829	-1.668248
H	2.936002	-0.992375	-2.643573
H	1.905188	-2.190208	-0.149123
H	-2.316634	-2.972120	0.612710
H	-4.469399	-2.409893	1.306774
H	-4.083807	-0.706813	1.184119
H	-4.611891	-2.547264	-1.212227
H	-5.743702	-1.365447	-0.557598
H	-4.239361	-0.823372	-1.303436
H	-3.527371	2.184567	-0.810862
H	-3.234910	3.822181	-0.195688
H	-3.257056	2.444618	0.921530

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	C17	1.802869
S1	C14	1.748146
N2	C8	1.448592
N2	C12	1.341430
N2	H29	1.007108
N3	C12	1.333408
N3	C13	1.327768
N4	C12	1.336823
N4	C14	1.319948
N5	C15	1.443331
N5	C13	1.343051
N5	H30	1.005094
N6	C13	1.340350
N6	C14	1.318416
C7	C8	1.538724
C7	C9	1.526567
C7	C10	1.525762
C7	H18	1.098683
C8	C11	1.525465
C8	H19	1.091576
C9	H20	1.092565
C9	H21	1.090508
C9	H22	1.089442
C10	H23	1.091613
C10	H25	1.090894
C10	H24	1.089162
C11	H27	1.093026
C11	H28	1.089382
C11	H26	1.088671
C15	C16	1.521701
C15	H31	1.091283
C15	H32	1.089321
C16	H34	1.090622
C16	H33	1.090368
C16	H35	1.089140
C17	H37	1.088669
C17	H36	1.086804
C17	H38	1.086777

Total SCF energy

	Value	Units
Total Energy	-1103.90745990	Eh
Nuclear Repulsion	1385.53451084	Eh
Electronic Energy	-2489.44197074	Eh
One Electron Energy	-4259.28842317	Eh
Two Electron Energy	1769.84645243	Eh
Potential Energy	-2203.96466025	Eh
Kinetic Energy	1100.05720036	Eh
Virial Ratio	2.00350005
Dispersion correction	-0.016058897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93824	-10.30357	-0.36534
y	-4.73646	3.88885	-0.84761
z	0.97024	-0.84313	0.12712
μ [Debye]			2.36820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.9074599	Eh
Nuclear Repulsion	1385.53451084	Eh
Dispersion correction	-0.016058897	Eh

Report data

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