Mecarbam_CONF744_gas

Title:	Mecarbam_CONF744_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382482
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF744_gas
S	0.079516	0.147470	1.765873
S	-2.759268	-1.568806	1.840284
P	-1.779227	-0.214134	0.904773
O	-2.388153	1.259767	0.830651
O	-1.509732	-0.527865	-0.656242
O	3.205016	-0.966401	-1.034709
O	0.174569	2.323608	-1.285596
O	2.983245	0.352522	0.759004
N	1.628892	0.606909	-1.082837
C	0.590093	1.693198	0.943620
C	0.786142	1.589643	-0.553482
C	-3.640341	1.520669	0.176765
C	-1.503972	-1.863444	-1.171018
C	1.518341	0.324572	-2.510811
C	2.641288	0.018111	-0.343498
C	-3.423155	2.174424	-1.168199
C	-0.307331	-2.674399	-0.725528
C	4.321322	-1.636980	-0.437653
C	5.612922	-0.874300	-0.631516
H	1.505829	1.985422	1.452704
H	-0.160847	2.459896	1.113657
H	-4.190325	2.181217	0.847302
H	-4.222224	0.598858	0.086163
H	-1.509904	-1.742285	-2.254353
H	-2.428881	-2.366754	-0.881140
H	0.656774	0.853285	-2.899842
H	1.385353	-0.740067	-2.684210
H	2.400876	0.662071	-3.052645
H	-2.815875	3.073509	-1.077109
H	-4.387481	2.456351	-1.592409
H	-2.925990	1.503591	-1.865720
H	-0.328349	-2.859907	0.347572
H	0.633754	-2.186060	-0.972488
H	-0.324594	-3.642172	-1.227773
H	4.361227	-2.598159	-0.948258
H	4.127403	-1.821755	0.619293
H	5.608137	0.071884	-0.093211
H	6.443416	-1.468046	-0.248644
H	5.804120	-0.678263	-1.686317

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	P3	2.080187
S1	C10	1.823750
S2	P3	1.915933
P3	O5	1.614875
P3	O4	1.596455
O4	C12	1.436528
O5	C13	1.431363
O6	C15	1.328467
O6	C18	1.432582
O7	C11	1.203627
O8	C15	1.201780
N9	C15	1.385009
N9	C11	1.398646
N9	C14	1.459810
C10	C11	1.513431
C10	H20	1.087720
C10	H21	1.086577
C12	H23	1.093861
C12	H22	1.090149
C12	C16	1.511123
C13	C17	1.512633
C13	H24	1.090105
C13	H25	1.092157
C14	H26	1.083134
C14	H28	1.089200
C14	H27	1.086834
C16	H31	1.087991
C16	H30	1.090579
C16	H29	1.088779
C17	H32	1.089219
C17	H34	1.090474
C17	H33	1.088625
C18	H35	1.089117
C18	C19	1.512446
C18	H36	1.090358
C19	H38	1.090342
C19	H39	1.089767
C19	H37	1.088604

Total SCF energy

	Value	Units
Total Energy	-1961.97118850	Eh
Nuclear Repulsion	2183.19992778	Eh
Electronic Energy	-4145.17111627	Eh
One Electron Energy	-7043.70059016	Eh
Two Electron Energy	2898.52947389	Eh
Potential Energy	-3918.37818459	Eh
Kinetic Energy	1956.40699609	Eh
Virial Ratio	2.00284409
Dispersion correction	-0.022896027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19797	-9.14971	1.04825
y	-3.41444	3.06959	-0.34485
z	-17.55657	15.99352	-1.56305
μ [Debye]			4.86334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9711885	Eh
Final Single Point Energy	-1961.99408452
Nuclear Repulsion	2183.19992778	Eh
Dispersion correction	-0.022896027	Eh

Report data

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